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

C32H31N3O4 — CID 14626852

IUPAC4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(Cc2cccc(C#N)c2)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C32H31N3O4/c1-39-30-16-25(32(37)38)10-9-24(30)15-26-20-35(19-23-8-4-7-22(13-23)18-33)29-12-11-27(17-28(26)29)34-31(36)14-21-5-2-3-6-21/h4,7-13,16-17,20-21H,2-3,5-6,14-15,19H2,1H3,(H,34,36)(H,37,38)
InChIKeyLJEADJFDJNIWOM-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.38
Rot. Bonds9

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

4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626852) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626852
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(Cc2cccc(C#N)c2)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C32H31N3O4/c1-39-30-16-25(32(37)38)10-9-24(30)15-26-20-35(19-23-8-4-7-22(13-23)18-33)29-12-11-27(17-28(26)29)34-31(36)14-21-5-2-3-6-21/h4,7-13,16-17,20-21H,2-3,5-6,14-15,19H2,1H3,(H,34,36)(H,37,38)
InChIKeyLJEADJFDJNIWOM-UHFFFAOYSA-N
XLogP6.38
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626852) is 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(Cc2cccc(C#N)c2)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is LJEADJFDJNIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-39-30-16-25(32(37)38)10-9-24(30)15-26-20-35(19-23-8-4-7-22(13-23)18-33)29-12-11-27(17-28(26)29)34-31(36)14-21-5-2-3-6-21/h4,7-13,16-17,20-21H,2-3,5-6,14-15,19H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 521.62 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-cyanophenyl)methyl]-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).