N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide

C33H40N6O3 — CID 118711173

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide (PubChem CID 118711173) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide
• PubChem CID: 118711173
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC(C)N(C)C(C)C4)c4ccc(C)cc34)cc2)c1C
• InChI: InChI=1S/C33H40N6O3/c1-7-8-31(40)28-16-34-39(24(28)5)26-12-10-25(11-13-26)35-33(42)29-19-37(30-14-9-21(2)15-27(29)30)20-32(41)38-17-22(3)36(6)23(4)18-38/h9-16,19,22-23H,7-8,17-18,20H2,1-6H3,(H,35,42)
• InChIKey: FJTHZODJYYGEFT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.23
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]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide?

The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide (CID 118711173) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide.

What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide?

The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC(C)N(C)C(C)C4)c4ccc(C)cc34)cc2)c1C.

What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide?

The InChIKey is FJTHZODJYYGEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-7-8-31(40)28-16-34-39(24(28)5)26-12-10-25(11-13-26)35-33(42)29-19-37(30-14-9-21(2)15-27(29)30)20-32(41)38-17-22(3)36(6)23(4)18-38/h9-16,19,22-23H,7-8,17-18,20H2,1-6H3,(H,35,42).

What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide?

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 5.23, 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]-5-methyl-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 118711173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).