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

C25H24ClF2N3O4 — CID 71042646

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

(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 71042646) has the molecular formula C25H24ClF2N3O4 and a molecular weight of 503.93 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 71042646
• Molecular Formula: C25H24ClF2N3O4
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.14
• IUPAC Name: (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C25H24ClF2N3O4/c1-14(33)18-11-30(21-8-3-2-5-16(18)21)12-23(34)31-10-15(27)9-22(31)25(35)29-20(13-32)17-6-4-7-19(26)24(17)28/h2-8,11,15,20,22,32H,9-10,12-13H2,1H3,(H,29,35)/t15-,20-,22+/m1/s1
• InChIKey: DHQVEXRTMYGRMC-QPJICYPMSA-N
• XLogP: 3.43
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide (CID 71042646) is (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc12.

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

The InChIKey is DHQVEXRTMYGRMC-QPJICYPMSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4/c1-14(33)18-11-30(21-8-3-2-5-16(18)21)12-23(34)31-10-15(27)9-22(31)25(35)29-20(13-32)17-6-4-7-19(26)24(17)28/h2-8,11,15,20,22,32H,9-10,12-13H2,1H3,(H,29,35)/t15-,20-,22+/m1/s1.

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

(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 503.93 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 71042646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).