U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C30H31N5O4
Molecular Weight 525.5982
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 1H-INDOLE-6-CARBOXYLIC ACID, 2,3-DIHYDRO-3-(((4-(METHYL(2-(1-PIPERAZINYL)ACETYL)AMINO)PHENYL)AMINO)PHENYLMETHYLENE)-2-OXO-, METHYL ESTER, (3Z)-

SMILES

COC(=O)C1=CC2=C(C=C1)\C(C(=O)N2)=C(\NC3=CC=C(C=C3)N(C)C(=O)CN4CCNCC4)C5=CC=CC=C5

InChI

InChIKey=STMBVXYQKYKAOW-DQSJHHFOSA-N
InChI=1S/C30H31N5O4/c1-34(26(36)19-35-16-14-31-15-17-35)23-11-9-22(10-12-23)32-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39-2)18-25(24)33-29(27)37/h3-13,18,31-32H,14-17,19H2,1-2H3,(H,33,37)/b28-27-

HIDE SMILES / InChI

Molecular Formula C30H31N5O4
Molecular Weight 525.5982
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:46:49 UTC 2023
Edited
by admin
on Thu Jul 06 20:46:49 UTC 2023
Record UNII
3TK2E45UHG
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1H-INDOLE-6-CARBOXYLIC ACID, 2,3-DIHYDRO-3-(((4-(METHYL(2-(1-PIPERAZINYL)ACETYL)AMINO)PHENYL)AMINO)PHENYLMETHYLENE)-2-OXO-, METHYL ESTER, (3Z)-
Systematic Name English
NINTEDANIB METABOLITE M3 (M/Z 526)
Common Name English
BIBF1053
Common Name English
Code System Code Type Description
FDA UNII
3TK2E45UHG
Created by admin on Thu Jul 06 20:46:49 UTC 2023 , Edited by admin on Thu Jul 06 20:46:49 UTC 2023
PRIMARY
CAS
334951-61-0
Created by admin on Thu Jul 06 20:46:49 UTC 2023 , Edited by admin on Thu Jul 06 20:46:49 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FECAL