3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide

C30H32N4O3 — CID 123741173

About 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide

3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide (PubChem CID 123741173) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide
• PubChem CID: 123741173
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(C(=O)NC(C)c4ccccc4)cc32)c(C)c1C(=O)N1CCCCC1
• InChI: InChI=1S/C30H32N4O3/c1-18-26(31-20(3)27(18)30(37)34-14-8-5-9-15-34)17-24-23-16-22(12-13-25(23)33-29(24)36)28(35)32-19(2)21-10-6-4-7-11-21/h4,6-7,10-13,16-17,19,31H,5,8-9,14-15H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: SZROSWAIZPMYPD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide?

The IUPAC name of 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide (CID 123741173) is 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide.

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

The canonical SMILES for 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(C(=O)NC(C)c4ccccc4)cc32)c(C)c1C(=O)N1CCCCC1.

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

The InChIKey is SZROSWAIZPMYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18-26(31-20(3)27(18)30(37)34-14-8-5-9-15-34)17-24-23-16-22(12-13-25(23)33-29(24)36)28(35)32-19(2)21-10-6-4-7-11-21/h4,6-7,10-13,16-17,19,31H,5,8-9,14-15H2,1-3H3,(H,32,35)(H,33,36).

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

3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 123741173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).