4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid

C31H32N2O4 — CID 14626851

IUPAC4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(Cc2ccccc2)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H32N2O4/c1-37-29-17-24(31(35)36)12-11-23(29)16-25-20-33(19-22-9-3-2-4-10-22)28-14-13-26(18-27(25)28)32-30(34)15-21-7-5-6-8-21/h2-4,9-14,17-18,20-21H,5-8,15-16,19H2,1H3,(H,32,34)(H,35,36)
InChIKeyVTSBNECDDHBWDE-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.51
Rot. Bonds9

About 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid

4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626851) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626851
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(Cc2ccccc2)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C31H32N2O4/c1-37-29-17-24(31(35)36)12-11-23(29)16-25-20-33(19-22-9-3-2-4-10-22)28-14-13-26(18-27(25)28)32-30(34)15-21-7-5-6-8-21/h2-4,9-14,17-18,20-21H,5-8,15-16,19H2,1H3,(H,32,34)(H,35,36)
InChIKeyVTSBNECDDHBWDE-UHFFFAOYSA-N
XLogP6.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626851) is 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(Cc2ccccc2)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is VTSBNECDDHBWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-37-29-17-24(31(35)36)12-11-23(29)16-25-20-33(19-22-9-3-2-4-10-22)28-14-13-26(18-27(25)28)32-30(34)15-21-7-5-6-8-21/h2-4,9-14,17-18,20-21H,5-8,15-16,19H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 496.61 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).