3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid

C32H32N4O7 — CID 22669345

About 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid

3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 22669345) has the molecular formula C32H32N4O7 and a molecular weight of 584.63 g/mol. Its IUPAC name is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 22669345
• Molecular Formula: C32H32N4O7
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.23
• IUPAC Name: 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid
• SMILES: Cc1c(C(=O)NC(Cc2c[nH]c3ccc(OCC(=O)O)cc23)C(=O)O)ccc2c1nc(-c1ccoc1)n2C1CCCCC1
• InChI: InChI=1S/C32H32N4O7/c1-18-23(8-10-27-29(18)35-30(19-11-12-42-16-19)36(27)21-5-3-2-4-6-21)31(39)34-26(32(40)41)13-20-15-33-25-9-7-22(14-24(20)25)43-17-28(37)38/h7-12,14-16,21,26,33H,2-6,13,17H2,1H3,(H,34,39)(H,37,38)(H,40,41)
• InChIKey: JRNVQSWNJBGPSW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 159.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid (CID 22669345) is 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid is Cc1c(C(=O)NC(Cc2c[nH]c3ccc(OCC(=O)O)cc23)C(=O)O)ccc2c1nc(-c1ccoc1)n2C1CCCCC1.

What is the InChIKey of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid?

The InChIKey is JRNVQSWNJBGPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7/c1-18-23(8-10-27-29(18)35-30(19-11-12-42-16-19)36(27)21-5-3-2-4-6-21)31(39)34-26(32(40)41)13-20-15-33-25-9-7-22(14-24(20)25)43-17-28(37)38/h7-12,14-16,21,26,33H,2-6,13,17H2,1H3,(H,34,39)(H,37,38)(H,40,41).

What are the key properties of 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid?

3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 584.63 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)-4-methylbenzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22669345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).