N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C34H36F3N7O3 — CID 66674892

About N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 66674892) has the molecular formula C34H36F3N7O3 and a molecular weight of 647.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 66674892
• Molecular Formula: C34H36F3N7O3
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.28
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc32)c1C
• InChI: InChI=1S/C34H36F3N7O3/c1-6-43(7-2)11-10-38-33(47)30-20(4)28(40-21(30)5)16-27-26-9-8-24(15-29(26)42-32(27)46)41-31(45)22-12-23(34(35,36)37)14-25(13-22)44-17-19(3)39-18-44/h8-9,12-18,40H,6-7,10-11H2,1-5H3,(H,38,47)(H,41,45)(H,42,46)
• InChIKey: FAOHNQNZHNYNDN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 124.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 66674892) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc32)c1C.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The InChIKey is FAOHNQNZHNYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O3/c1-6-43(7-2)11-10-38-33(47)30-20(4)28(40-21(30)5)16-27-26-9-8-24(15-29(26)42-32(27)46)41-31(45)22-12-23(34(35,36)37)14-25(13-22)44-17-19(3)39-18-44/h8-9,12-18,40H,6-7,10-11H2,1-5H3,(H,38,47)(H,41,45)(H,42,46).

What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 647.70 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66674892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).