2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C32H34N6O2 — CID 90453715

About 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 90453715) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 90453715
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4C)cc32)c(C)c1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C32H34N6O2/c1-20-29(35-21(2)30(20)32(40)33-13-16-37-14-7-8-15-37)18-26-25-17-23(11-12-28(25)36-31(26)39)27-19-34-38(22(27)3)24-9-5-4-6-10-24/h4-6,9-12,17-19,35H,7-8,13-16H2,1-3H3,(H,33,40)(H,36,39)/b26-18-
• InChIKey: MKVSYSYLVOKFBA-ITYLOYPMSA-N
• XLogP: 5.11
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.11
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-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 90453715) is 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4C)cc32)c(C)c1C(=O)NCCN1CCCC1.

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

The InChIKey is MKVSYSYLVOKFBA-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-20-29(35-21(2)30(20)32(40)33-13-16-37-14-7-8-15-37)18-26-25-17-23(11-12-28(25)36-31(26)39)27-19-34-38(22(27)3)24-9-5-4-6-10-24/h4-6,9-12,17-19,35H,7-8,13-16H2,1-3H3,(H,33,40)(H,36,39)/b26-18-.

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

2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 5.11, 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-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90453715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).