N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C30H33N7O2 — CID 90453720

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 90453720) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 90453720
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc32)c1C
• InChI: InChI=1S/C30H33N7O2/c1-5-37(6-2)15-14-31-30(39)26-18(3)25(32-19(26)4)17-23-22-16-21(12-13-24(22)33-29(23)38)28-34-27(35-36-28)20-10-8-7-9-11-20/h7-13,16-17,32H,5-6,14-15H2,1-4H3,(H,31,39)(H,33,38)(H,34,35,36)/b23-17-
• InChIKey: IATSNOJYINNSSS-QJOMJCCJSA-N
• XLogP: 4.65
• TPSA: 118.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
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 N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 90453720) is N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc32)c1C.

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

The InChIKey is IATSNOJYINNSSS-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-5-37(6-2)15-14-31-30(39)26-18(3)25(32-19(26)4)17-23-22-16-21(12-13-24(22)33-29(23)38)28-34-27(35-36-28)20-10-8-7-9-11-20/h7-13,16-17,32H,5-6,14-15H2,1-4H3,(H,31,39)(H,33,38)(H,34,35,36)/b23-17-.

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

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90453720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).