N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C27H36ClFN4O3 — CID 166868084

About N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 166868084) has the molecular formula C27H36ClFN4O3 and a molecular weight of 519.06 g/mol. Its IUPAC name is N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 166868084
• Molecular Formula: C27H36ClFN4O3
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(Cl)ccc21)C1CCCCC1
• InChI: InChI=1S/C27H36ClFN4O3/c1-16(30-3)26(35)31-25(18-8-5-4-6-9-18)27(36)33-13-7-10-19(33)14-32-15-20(17(2)34)23-22(32)12-11-21(28)24(23)29/h11-12,15-16,18-19,25,30H,4-10,13-14H2,1-3H3,(H,31,35)
• InChIKey: CXHGJSGRBMUABQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 166868084) is N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1Cn1cc(C(C)=O)c2c(F)c(Cl)ccc21)C1CCCCC1.

What is the InChIKey of N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is CXHGJSGRBMUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN4O3/c1-16(30-3)26(35)31-25(18-8-5-4-6-9-18)27(36)33-13-7-10-19(33)14-32-15-20(17(2)34)23-22(32)12-11-21(28)24(23)29/h11-12,15-16,18-19,25,30H,4-10,13-14H2,1-3H3,(H,31,35).

What are the key properties of N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 519.06 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3-acetyl-5-chloro-4-fluoroindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166868084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).