5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C29H32N8O3 — CID 141402080

About 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 141402080) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 141402080
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-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=C2C(=O)Nc3ccc(NC(=O)C(C#N)=Cc4ncc[nH]4)cc32)c1C
• InChI: InChI=1S/C29H32N8O3/c1-5-37(6-2)12-11-33-29(40)26-17(3)24(34-18(26)4)15-22-21-14-20(7-8-23(21)36-28(22)39)35-27(38)19(16-30)13-25-31-9-10-32-25/h7-10,13-15,34H,5-6,11-12H2,1-4H3,(H,31,32)(H,33,40)(H,35,38)(H,36,39)
• InChIKey: ODNXBHRCHMINSQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 158.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 141402080) is 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-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-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-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=C2C(=O)Nc3ccc(NC(=O)C(C#N)=Cc4ncc[nH]4)cc32)c1C.

What is the InChIKey of 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is ODNXBHRCHMINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-5-37(6-2)12-11-33-29(40)26-17(3)24(34-18(26)4)15-22-21-14-20(7-8-23(21)36-28(22)39)35-27(38)19(16-30)13-25-31-9-10-32-25/h7-10,13-15,34H,5-6,11-12H2,1-4H3,(H,31,32)(H,33,40)(H,35,38)(H,36,39).

What are the key properties of 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 3.46, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141402080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).