4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid

C31H27NO3 — CID 18373357

IUPAC4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C)cc12
InChIInChI=1S/C31H27NO3/c1-21-13-16-28-27(17-21)26(18-24-14-15-25(31(33)34)19-29(24)35-2)20-32(28)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,19-20,30H,18H2,1-2H3,(H,33,34)
InChIKeyCPTWVLAYVCBVHT-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.89
Rot. Bonds7

About 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid

4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid (PubChem CID 18373357) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid
PubChem CID18373357
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C)cc12
InChIInChI=1S/C31H27NO3/c1-21-13-16-28-27(17-21)26(18-24-14-15-25(31(33)34)19-29(24)35-2)20-32(28)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,19-20,30H,18H2,1-2H3,(H,33,34)
InChIKeyCPTWVLAYVCBVHT-UHFFFAOYSA-N
XLogP6.89
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid (CID 18373357) is 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C)cc12.
What is the InChIKey of 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid?
The InChIKey is CPTWVLAYVCBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3/c1-21-13-16-28-27(17-21)26(18-24-14-15-25(31(33)34)19-29(24)35-2)20-32(28)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,19-20,30H,18H2,1-2H3,(H,33,34).
What are the key properties of 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid?
4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid has a molecular weight of 461.56 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-5-methylindol-3-yl)methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 18373357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).