1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C29H22ClF4N3O3 — CID 123785533

About 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123785533) has the molecular formula C29H22ClF4N3O3 and a molecular weight of 571.96 g/mol. Its IUPAC name is 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123785533
• Molecular Formula: C29H22ClF4N3O3
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.13
• IUPAC Name: 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccc(F)c(F)c3Cl)c2F)c2ccccc12
• InChI: InChI=1S/C29H22ClF4N3O3/c1-15(38)20-13-36(23-8-3-2-5-17(20)23)14-25(39)37-12-16(31)11-24(37)29(40)35-22-7-4-6-19(27(22)33)18-9-10-21(32)28(34)26(18)30/h2-10,13,16,24H,11-12,14H2,1H3,(H,35,40)
• InChIKey: MYFVAOKXGLCURE-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123785533) is 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccc(F)c(F)c3Cl)c2F)c2ccccc12.

What is the InChIKey of 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is MYFVAOKXGLCURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF4N3O3/c1-15(38)20-13-36(23-8-3-2-5-17(20)23)14-25(39)37-12-16(31)11-24(37)29(40)35-22-7-4-6-19(27(22)33)18-9-10-21(32)28(34)26(18)30/h2-10,13,16,24H,11-12,14H2,1H3,(H,35,40).

What are the key properties of 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 571.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123785533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).