2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide

C34H36N6O2 — CID 123519850

About 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide

2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide (PubChem CID 123519850) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 123519850
• Molecular Formula: C34H36N6O2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c(C)c1C(=O)NC1(CN2CCCCC2)CC1
• InChI: InChI=1S/C34H36N6O2/c1-22-30(36-23(2)31(22)33(42)38-34(13-14-34)21-39-15-7-4-8-16-39)18-28-27-17-24(11-12-29(27)37-32(28)41)25-19-35-40(20-25)26-9-5-3-6-10-26/h3,5-6,9-12,17-20,36H,4,7-8,13-16,21H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: SLABCXCVYCKPSQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide (CID 123519850) is 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4)cc32)c(C)c1C(=O)NC1(CN2CCCCC2)CC1.

What is the InChIKey of 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide?

The InChIKey is SLABCXCVYCKPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-22-30(36-23(2)31(22)33(42)38-34(13-14-34)21-39-15-7-4-8-16-39)18-28-27-17-24(11-12-29(27)37-32(28)41)25-19-35-40(20-25)26-9-5-3-6-10-26/h3,5-6,9-12,17-20,36H,4,7-8,13-16,21H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide?

2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 123519850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).