N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide

C32H38N6O3 — CID 118711102

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711102) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
• PubChem CID: 118711102
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)C(C)C4)c4ccc(C)cc34)cc2)c1C
• InChI: InChI=1S/C32H38N6O3/c1-6-7-30(39)27-17-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-19-37(29-13-8-21(2)16-26(28)29)20-31(40)36-15-14-35(5)22(3)18-36/h8-13,16-17,19,22H,6-7,14-15,18,20H2,1-5H3,(H,34,41)
• InChIKey: PGESQWKNQQUBOF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 92.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?

The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711102) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide.

What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?

The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)C(C)C4)c4ccc(C)cc34)cc2)c1C.

What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?

The InChIKey is PGESQWKNQQUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-6-7-30(39)27-17-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-19-37(29-13-8-21(2)16-26(28)29)20-31(40)36-15-14-35(5)22(3)18-36/h8-13,16-17,19,22H,6-7,14-15,18,20H2,1-5H3,(H,34,41).

What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).