(2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide

C31H42ClN3O6 — CID 163723612

About (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide

(2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide (PubChem CID 163723612) has the molecular formula C31H42ClN3O6 and a molecular weight of 588.15 g/mol. Its IUPAC name is (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide
• PubChem CID: 163723612
• Molecular Formula: C31H42ClN3O6
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.28
• IUPAC Name: (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide
• SMILES: COCCOCCOc1ccc(Cl)c2[nH]c(C(=O)C[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12
• InChI: InChI=1S/C31H42ClN3O6/c1-31(2,3)18-21(30(38)34-22(19-33)15-20-7-5-6-8-26(20)36)16-27(37)25-17-23-28(10-9-24(32)29(23)35-25)41-14-13-40-12-11-39-4/h9-10,17,20-22,35H,5-8,11-16,18H2,1-4H3,(H,34,38)/t20-,21-,22-/m0/s1
• InChIKey: KTSPDVLNRSPQCF-FKBYEOEOSA-N
• XLogP: 5.65
• TPSA: 130.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide?

The IUPAC name of (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide (CID 163723612) is (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide.

What is the SMILES notation for (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide?

The canonical SMILES for (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide is COCCOCCOc1ccc(Cl)c2[nH]c(C(=O)C[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCCC3=O)cc12.

What is the InChIKey of (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide?

The InChIKey is KTSPDVLNRSPQCF-FKBYEOEOSA-N. The full InChI is InChI=1S/C31H42ClN3O6/c1-31(2,3)18-21(30(38)34-22(19-33)15-20-7-5-6-8-26(20)36)16-27(37)25-17-23-28(10-9-24(32)29(23)35-25)41-14-13-40-12-11-39-4/h9-10,17,20-22,35H,5-8,11-16,18H2,1-4H3,(H,34,38)/t20-,21-,22-/m0/s1.

What are the key properties of (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide?

(2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide has a molecular weight of 588.15 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[7-chloro-4-[2-(2-methoxyethoxy)ethoxy]-1H-indol-2-yl]-2-oxoethyl]-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 163723612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).