5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C30H33N7O3 — CID 176515823

About 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 176515823) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 176515823
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cccc(C#N)c4)ccc32)c1C
• InChI: InChI=1S/C30H33N7O3/c1-5-37(6-2)13-12-32-29(39)27-18(3)25(33-19(27)4)16-24-23-11-10-22(15-26(23)36-28(24)38)35-30(40)34-21-9-7-8-20(14-21)17-31/h7-11,14-16,33H,5-6,12-13H2,1-4H3,(H,32,39)(H,36,38)(H2,34,35,40)/b24-16-
• InChIKey: WDILHABUVMCKRJ-JLPGSUDCSA-N
• XLogP: 4.71
• TPSA: 142.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.71
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-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 176515823) is 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cccc(C#N)c4)ccc32)c1C.

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

The InChIKey is WDILHABUVMCKRJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-5-37(6-2)13-12-32-29(39)27-18(3)25(33-19(27)4)16-24-23-11-10-22(15-26(23)36-28(24)38)35-30(40)34-21-9-7-8-20(14-21)17-31/h7-11,14-16,33H,5-6,12-13H2,1-4H3,(H,32,39)(H,36,38)(H2,34,35,40)/b24-16-.

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

5-[(Z)-[6-[(3-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 4.71, 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-cyanophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 176515823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).