N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C24H31ClN4O2 — CID 142214952

About N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 142214952) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 142214952
• Molecular Formula: C24H31ClN4O2
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CCCCN(C)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
• InChI: InChI=1S/C24H31ClN4O2/c1-5-6-11-29(4)12-7-10-26-24(31)22-15(2)21(27-16(22)3)14-19-18-13-17(25)8-9-20(18)28-23(19)30/h8-9,13-14,27H,5-7,10-12H2,1-4H3,(H,26,31)(H,28,30)/b19-14-
• InChIKey: YBLQSWADTCYAJY-RGEXLXHISA-N
• XLogP: 4.63
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 142214952) is N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCCCN(C)CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C.

What is the InChIKey of N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is YBLQSWADTCYAJY-RGEXLXHISA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-5-6-11-29(4)12-7-10-26-24(31)22-15(2)21(27-16(22)3)14-19-18-13-17(25)8-9-20(18)28-23(19)30/h8-9,13-14,27H,5-7,10-12H2,1-4H3,(H,26,31)(H,28,30)/b19-14-.

What are the key properties of N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 442.99 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[butyl(methyl)amino]propyl]-5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142214952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).