2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide

C31H33ClN4O2 — CID 10208631

About 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide

2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide (PubChem CID 10208631) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide
• PubChem CID: 10208631
• Molecular Formula: C31H33ClN4O2
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide
• SMILES: C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)c1ccccc1Cl)C(=O)NCC1(c2ccccn2)CCCCC1
• InChI: InChI=1S/C31H33ClN4O2/c1-30(36-28(37)24-12-3-5-13-25(24)32,19-22-20-34-26-14-6-4-11-23(22)26)29(38)35-21-31(16-8-2-9-17-31)27-15-7-10-18-33-27/h3-7,10-15,18,20,34H,2,8-9,16-17,19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1
• InChIKey: BDVDNJKKDRLXTK-PMERELPUSA-N
• XLogP: 5.97
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide (CID 10208631) is 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide is C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)c1ccccc1Cl)C(=O)NCC1(c2ccccn2)CCCCC1.

What is the InChIKey of 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide?

The InChIKey is BDVDNJKKDRLXTK-PMERELPUSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-30(36-28(37)24-12-3-5-13-25(24)32,19-22-20-34-26-14-6-4-11-23(22)26)29(38)35-21-31(16-8-2-9-17-31)27-15-7-10-18-33-27/h3-7,10-15,18,20,34H,2,8-9,16-17,19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1.

What are the key properties of 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide?

2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide has a molecular weight of 529.08 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide is sourced from PubChem (CID 10208631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).