3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

C34H39N5O3 — CID 123970892

About 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 123970892) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
• PubChem CID: 123970892
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C34H39N5O3/c1-21-30(35-23(3)31(21)34(42)39-17-9-12-26(39)20-38-15-7-8-16-38)19-28-27-18-25(13-14-29(27)37-33(28)41)32(40)36-22(2)24-10-5-4-6-11-24/h4-6,10-11,13-14,18-19,22,26,35H,7-9,12,15-17,20H2,1-3H3,(H,36,40)(H,37,41)/t22-,26+/m1/s1
• InChIKey: MRXUHUPIXFQFHW-GJZUVCINSA-N
• XLogP: 5.32
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The IUPAC name of 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 123970892) is 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The canonical SMILES for 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The InChIKey is MRXUHUPIXFQFHW-GJZUVCINSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-21-30(35-23(3)31(21)34(42)39-17-9-12-26(39)20-38-15-7-8-16-38)19-28-27-18-25(13-14-29(27)37-33(28)41)32(40)36-22(2)24-10-5-4-6-11-24/h4-6,10-11,13-14,18-19,22,26,35H,7-9,12,15-17,20H2,1-3H3,(H,36,40)(H,37,41)/t22-,26+/m1/s1.

What are the key properties of 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 123970892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).