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

C25H28N2O4 — CID 14626842

IUPAC4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C25H28N2O4/c1-27-15-19(12-17-7-8-18(25(29)30)13-23(17)31-2)21-14-20(9-10-22(21)27)26-24(28)11-16-5-3-4-6-16/h7-10,13-16H,3-6,11-12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyGTQPMBLLIWJEJZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.99
Rot. Bonds7

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

4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626842) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626842
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C25H28N2O4/c1-27-15-19(12-17-7-8-18(25(29)30)13-23(17)31-2)21-14-20(9-10-22(21)27)26-24(28)11-16-5-3-4-6-16/h7-10,13-16H,3-6,11-12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyGTQPMBLLIWJEJZ-UHFFFAOYSA-N
XLogP4.99
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.99
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-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626842) is 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is GTQPMBLLIWJEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-27-15-19(12-17-7-8-18(25(29)30)13-23(17)31-2)21-14-20(9-10-22(21)27)26-24(28)11-16-5-3-4-6-16/h7-10,13-16H,3-6,11-12H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.99, 7 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-methylindol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).