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

C32H38Cl2N6O3 — CID 70926769

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride (PubChem CID 70926769) has the molecular formula C32H38Cl2N6O3 and a molecular weight of 625.60 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride
• PubChem CID: 70926769
• Molecular Formula: C32H38Cl2N6O3
• Molecular Weight: 625.60 g/mol
• Exact Mass: 624.24
• IUPAC Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC(C)N(C)C(C)C4)c4ccc(Cl)cc34)cc2)c1C.Cl
• InChI: InChI=1S/C32H37ClN6O3.ClH/c1-6-7-30(40)27-15-34-39(22(27)4)25-11-9-24(10-12-25)35-32(42)28-18-37(29-13-8-23(33)14-26(28)29)19-31(41)38-16-20(2)36(5)21(3)17-38;/h8-15,18,20-21H,6-7,16-17,19H2,1-5H3,(H,35,42);1H
• InChIKey: YTURABJPWFVERJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 92.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	6.00
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-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride?

The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride (CID 70926769) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride.

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

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

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

The InChIKey is YTURABJPWFVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O3.ClH/c1-6-7-30(40)27-15-34-39(22(27)4)25-11-9-24(10-12-25)35-32(42)28-18-37(29-13-8-23(33)14-26(28)29)19-31(41)38-16-20(2)36(5)21(3)17-38;/h8-15,18,20-21H,6-7,16-17,19H2,1-5H3,(H,35,42);1H.

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride has a molecular weight of 625.60 g/mol, XLogP of 6.00, 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-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 70926769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).