N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C31H33IN6O2 — CID 90048727

About N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 90048727) has the molecular formula C31H33IN6O2 and a molecular weight of 648.55 g/mol. Its IUPAC name is N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 90048727
• Molecular Formula: C31H33IN6O2
• Molecular Weight: 648.55 g/mol
• Exact Mass: 648.17
• IUPAC Name: N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: CCCN(CCI)Cc1ccc2[nH]c(-c3cc(NC(=O)c4cnn(Cc5ccc(C)cc5)c4)c[nH]c3=O)cc2c1
• InChI: InChI=1S/C31H33IN6O2/c1-3-11-37(12-10-32)18-23-8-9-28-24(13-23)14-29(36-28)27-15-26(17-33-31(27)40)35-30(39)25-16-34-38(20-25)19-22-6-4-21(2)5-7-22/h4-9,13-17,20,36H,3,10-12,18-19H2,1-2H3,(H,33,40)(H,35,39)
• InChIKey: DQRYUWDUYZADEF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 98.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 90048727) is N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is CCCN(CCI)Cc1ccc2[nH]c(-c3cc(NC(=O)c4cnn(Cc5ccc(C)cc5)c4)c[nH]c3=O)cc2c1.

What is the InChIKey of N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is DQRYUWDUYZADEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33IN6O2/c1-3-11-37(12-10-32)18-23-8-9-28-24(13-23)14-29(36-28)27-15-26(17-33-31(27)40)35-30(39)25-16-34-38(20-25)19-22-6-4-21(2)5-7-22/h4-9,13-17,20,36H,3,10-12,18-19H2,1-2H3,(H,33,40)(H,35,39).

What are the key properties of N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 648.55 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[[2-iodoethyl(propyl)amino]methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90048727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).