(2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide

C31H38FN5O3 — CID 147193337

About (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 147193337) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 147193337
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCC[C@H]4C(N)=O)cc32)CC1
• InChI: InChI=1S/C31H38FN5O3/c1-19(2)34-30(39)22-9-13-25(14-10-22)37-27-16-20(18-36-15-3-4-26(36)29(33)38)5-6-23(27)17-28(37)35-31(40)21-7-11-24(32)12-8-21/h5-8,11-12,16,19,22,25-26H,3-4,9-10,13-15,17-18H2,1-2H3,(H2,33,38)(H,34,39)/b35-28+/t22?,25?,26-/m0/s1
• InChIKey: CBWDRRLWIYSDGU-GTIFOWGYSA-N
• XLogP: 3.96
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide (CID 147193337) is (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCC[C@H]4C(N)=O)cc32)CC1.

What is the InChIKey of (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CBWDRRLWIYSDGU-GTIFOWGYSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-19(2)34-30(39)22-9-13-25(14-10-22)37-27-16-20(18-36-15-3-4-26(36)29(33)38)5-6-23(27)17-28(37)35-31(40)21-7-11-24(32)12-8-21/h5-8,11-12,16,19,22,25-26H,3-4,9-10,13-15,17-18H2,1-2H3,(H2,33,38)(H,34,39)/b35-28+/t22?,25?,26-/m0/s1.

What are the key properties of (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147193337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).