N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C29H41ClN4O3 — CID 155132020

About N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 155132020) has the molecular formula C29H41ClN4O3 and a molecular weight of 529.13 g/mol. Its IUPAC name is N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 155132020
• Molecular Formula: C29H41ClN4O3
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.29
• IUPAC Name: N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(=O)C(C)C)c2cc(Cl)ccc21)C1CCCCC1
• InChI: InChI=1S/C29H41ClN4O3/c1-18(2)27(35)24-17-33(25-13-12-21(30)15-23(24)25)16-22-11-8-14-34(22)29(37)26(20-9-6-5-7-10-20)32-28(36)19(3)31-4/h12-13,15,17-20,22,26,31H,5-11,14,16H2,1-4H3,(H,32,36)
• InChIKey: WDIZMAAJKAGPGX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 155132020) is N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(=O)C(C)C)c2cc(Cl)ccc21)C1CCCCC1.

What is the InChIKey of N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is WDIZMAAJKAGPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN4O3/c1-18(2)27(35)24-17-33(25-13-12-21(30)15-23(24)25)16-22-11-8-14-34(22)29(37)26(20-9-6-5-7-10-20)32-28(36)19(3)31-4/h12-13,15,17-20,22,26,31H,5-11,14,16H2,1-4H3,(H,32,36).

What are the key properties of N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 529.13 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[5-chloro-3-(2-methylpropanoyl)indol-1-yl]methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155132020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).