(2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C30H29ClFN3O3 — CID 155987788

About (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 155987788) has the molecular formula C30H29ClFN3O3 and a molecular weight of 534.03 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 155987788
• Molecular Formula: C30H29ClFN3O3
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.19
• IUPAC Name: (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H29ClFN3O3/c1-18-23(24-15-21(31)9-12-26(24)34-18)16-27(36)35-17-25(20-7-10-22(32)11-8-20)29(37)28(35)30(38)33-14-13-19-5-3-2-4-6-19/h2-12,15,25,28-29,34,37H,13-14,16-17H2,1H3,(H,33,38)/t25-,28+,29-/m1/s1
• InChIKey: ZIJBOGDOWBXKSF-QUFBTCJSSA-N
• XLogP: 4.53
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 155987788) is (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide is Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1C(=O)NCCc1ccccc1.

What is the InChIKey of (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

The InChIKey is ZIJBOGDOWBXKSF-QUFBTCJSSA-N. The full InChI is InChI=1S/C30H29ClFN3O3/c1-18-23(24-15-21(31)9-12-26(24)34-18)16-27(36)35-17-25(20-7-10-22(32)11-8-20)29(37)28(35)30(38)33-14-13-19-5-3-2-4-6-19/h2-12,15,25,28-29,34,37H,13-14,16-17H2,1H3,(H,33,38)/t25-,28+,29-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide?

(2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 534.03 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155987788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).