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

C27H32N2O4 — CID 14626850

IUPAC4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc21
InChIInChI=1S/C27H32N2O4/c1-3-12-29-17-21(14-19-8-9-20(27(31)32)15-25(19)33-2)23-16-22(10-11-24(23)29)28-26(30)13-18-6-4-5-7-18/h8-11,15-18H,3-7,12-14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyAFXGFZJCFJDJHP-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.87
Rot. Bonds9

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

4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626850) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626850
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc21
InChIInChI=1S/C27H32N2O4/c1-3-12-29-17-21(14-19-8-9-20(27(31)32)15-25(19)33-2)23-16-22(10-11-24(23)29)28-26(30)13-18-6-4-5-7-18/h8-11,15-18H,3-7,12-14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyAFXGFZJCFJDJHP-UHFFFAOYSA-N
XLogP5.87
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626850) is 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid is CCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc21.
What is the InChIKey of 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is AFXGFZJCFJDJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-12-29-17-21(14-19-8-9-20(27(31)32)15-25(19)33-2)23-16-22(10-11-24(23)29)28-26(30)13-18-6-4-5-7-18/h8-11,15-18H,3-7,12-14H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-cyclopentylacetyl)amino]-1-propylindol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).