1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C32H28ClF2N3O3 — CID 123295574

About 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123295574) has the molecular formula C32H28ClF2N3O3 and a molecular weight of 576.04 g/mol. Its IUPAC name is 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123295574
• Molecular Formula: C32H28ClF2N3O3
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.18
• IUPAC Name: 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(C3CC3)cccc12
• InChI: InChI=1S/C32H28ClF2N3O3/c1-18(39)25-16-37(31-21(19-12-13-19)7-4-9-24(25)31)17-29(40)38-15-20(34)14-28(38)32(41)36-27-11-5-8-23(30(27)35)22-6-2-3-10-26(22)33/h2-11,16,19-20,28H,12-15,17H2,1H3,(H,36,41)
• InChIKey: IYNHEAITPIILRF-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123295574) is 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2c(C3CC3)cccc12.

What is the InChIKey of 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is IYNHEAITPIILRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N3O3/c1-18(39)25-16-37(31-21(19-12-13-19)7-4-9-24(25)31)17-29(40)38-15-20(34)14-28(38)32(41)36-27-11-5-8-23(30(27)35)22-6-2-3-10-26(22)33/h2-11,16,19-20,28H,12-15,17H2,1H3,(H,36,41).

What are the key properties of 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 576.04 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-acetyl-7-cyclopropylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123295574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).