3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C36H38N2O11 — CID 158280115

About 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 158280115) has the molecular formula C36H38N2O11 and a molecular weight of 674.70 g/mol. Its IUPAC name is 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 158280115
• Molecular Formula: C36H38N2O11
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.25
• IUPAC Name: 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(=O)N(C)C4CCCC4)cc3)c3ccccc32)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C30H30N2O4.C6H8O7/c1-31(23-9-3-4-10-23)29(33)22-16-14-21(15-17-22)27-25-12-5-6-13-26(25)32(28(27)30(34)35)19-20-8-7-11-24(18-20)36-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,11-18,23H,3-4,9-10,19H2,1-2H3,(H,34,35);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GKCKZRPJPXTZIG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 203.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 158280115) is 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(=O)N(C)C4CCCC4)cc3)c3ccccc32)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is GKCKZRPJPXTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4.C6H8O7/c1-31(23-9-3-4-10-23)29(33)22-16-14-21(15-17-22)27-25-12-5-6-13-26(25)32(28(27)30(34)35)19-20-8-7-11-24(18-20)36-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,11-18,23H,3-4,9-10,19H2,1-2H3,(H,34,35);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?

3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 674.70 g/mol, XLogP of 4.83, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[cyclopentyl(methyl)carbamoyl]phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 158280115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).