2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid

C31H26N2O4 — CID 171467854

IUPAC2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1cc2cc(C(=O)NCc3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H26N2O4/c1-20-15-25-17-24(30(35)32-18-22-5-4-6-26(34)16-22)13-14-29(25)33(20)19-21-9-11-23(12-10-21)27-7-2-3-8-28(27)31(36)37/h2-17,34H,18-19H2,1H3,(H,32,35)(H,36,37)
InChIKeyDFVOUDJGWAJQHC-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.00
Rot. Bonds7

About 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 171467854) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID171467854
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1cc2cc(C(=O)NCc3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H26N2O4/c1-20-15-25-17-24(30(35)32-18-22-5-4-6-26(34)16-22)13-14-29(25)33(20)19-21-9-11-23(12-10-21)27-7-2-3-8-28(27)31(36)37/h2-17,34H,18-19H2,1H3,(H,32,35)(H,36,37)
InChIKeyDFVOUDJGWAJQHC-UHFFFAOYSA-N
XLogP6.00
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-propylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467853
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
CID 174231881
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479
[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
CID 171467852
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
2-methyl-1-[(4-phenylphenyl)methyl]indol-5-ol
CID 139659856
2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 174231899
2-fluoro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 20714672
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid (CID 171467854) is 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid is Cc1cc2cc(C(=O)NCc3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DFVOUDJGWAJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-20-15-25-17-24(30(35)32-18-22-5-4-6-26(34)16-22)13-14-29(25)33(20)19-21-9-11-23(12-10-21)27-7-2-3-8-28(27)31(36)37/h2-17,34H,18-19H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 171467854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).