(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C33H36ClN3O4 — CID 98097598

About (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 98097598) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 98097598
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)Cc2c[nH]c3ccccc23)cc1OC
• InChI: InChI=1S/C33H36ClN3O4/c1-40-29-17-16-22(18-30(29)41-2)32(33(39)36-25-11-4-3-5-12-25)37(21-23-10-6-8-14-27(23)34)31(38)19-24-20-35-28-15-9-7-13-26(24)28/h6-10,13-18,20,25,32,35H,3-5,11-12,19,21H2,1-2H3,(H,36,39)/t32-/m0/s1
• InChIKey: JRMMXIFJVAPCCW-YTTGMZPUSA-N
• XLogP: 6.60
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 98097598) is (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)Cc2c[nH]c3ccccc23)cc1OC.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is JRMMXIFJVAPCCW-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-40-29-17-16-22(18-30(29)41-2)32(33(39)36-25-11-4-3-5-12-25)37(21-23-10-6-8-14-27(23)34)31(38)19-24-20-35-28-15-9-7-13-26(24)28/h6-10,13-18,20,25,32,35H,3-5,11-12,19,21H2,1-2H3,(H,36,39)/t32-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 574.12 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98097598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).