5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C35H36N6O3 — CID 11671534

About 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 11671534) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 11671534
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• IUPAC Name: 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5ccccc5)c4)ccc32)c(C)c1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C35H36N6O3/c1-22-30(37-23(2)32(22)35(44)36-15-18-41-16-6-7-17-41)21-29-28-14-13-27(20-31(28)40-34(29)43)38-25-11-8-12-26(19-25)39-33(42)24-9-4-3-5-10-24/h3-5,8-14,19-21,37-38H,6-7,15-18H2,1-2H3,(H,36,44)(H,39,42)(H,40,43)/b29-21-
• InChIKey: KEKGWFWKUCRIQI-ANYBSYGZSA-N
• XLogP: 5.95
• TPSA: 118.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
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 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 11671534) is 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5ccccc5)c4)ccc32)c(C)c1C(=O)NCCN1CCCC1.

What is the InChIKey of 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is KEKGWFWKUCRIQI-ANYBSYGZSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-22-30(37-23(2)32(22)35(44)36-15-18-41-16-6-7-17-41)21-29-28-14-13-27(20-31(28)40-34(29)43)38-25-11-8-12-26(19-25)39-33(42)24-9-4-3-5-10-24/h3-5,8-14,19-21,37-38H,6-7,15-18H2,1-2H3,(H,36,44)(H,39,42)(H,40,43)/b29-21-.

What are the key properties of 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 5.95, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11671534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).