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

C25H28N2O4 — CID 10364832

IUPAC4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CCCC3)cc12
InChIInChI=1S/C25H28N2O4/c1-27-15-20(11-17-7-8-19(25(29)30)13-23(17)31-2)21-12-18(9-10-22(21)27)24(28)26-14-16-5-3-4-6-16/h7-10,12-13,15-16H,3-6,11,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyFZNPYKLRCOCHPX-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.40
Rot. Bonds7

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

4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 10364832) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID10364832
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CCCC3)cc12
InChIInChI=1S/C25H28N2O4/c1-27-15-20(11-17-7-8-19(25(29)30)13-23(17)31-2)21-12-18(9-10-22(21)27)24(28)26-14-16-5-3-4-6-16/h7-10,12-13,15-16H,3-6,11,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyFZNPYKLRCOCHPX-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid (CID 10364832) is 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CCCC3)cc12.
What is the InChIKey of 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is FZNPYKLRCOCHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-27-15-20(11-17-7-8-19(25(29)30)13-23(17)31-2)21-12-18(9-10-22(21)27)24(28)26-14-16-5-3-4-6-16/h7-10,12-13,15-16H,3-6,11,14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclopentylmethylcarbamoyl)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 10364832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).