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

C31H26N2O4 — CID 171467854

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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