N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride

C32H39ClN6O3 — CID 118711068

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(C)cc34)cc2)c1C.Cl
InChIInChI=1S/C32H38N6O3.ClH/c1-6-7-30(39)27-18-33-38(23(27)4)25-10-8-24(9-11-25)34-32(41)28-19-37(29-17-22(3)21(2)16-26(28)29)20-31(40)36-14-12-35(5)13-15-36;/h8-11,16-19H,6-7,12-15,20H2,1-5H3,(H,34,41);1H
InChIKeyONBHKLHUYQXFHE-UHFFFAOYSA-N
MW591.16 g/mol
LogP5.18
Rot. Bonds8

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride (PubChem CID 118711068) has the molecular formula C32H39ClN6O3 and a molecular weight of 591.16 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
PubChem CID118711068
Molecular FormulaC32H39ClN6O3
Molecular Weight591.16 g/mol
Exact Mass590.28
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(C)cc34)cc2)c1C.Cl
InChIInChI=1S/C32H38N6O3.ClH/c1-6-7-30(39)27-18-33-38(23(27)4)25-10-8-24(9-11-25)34-32(41)28-19-37(29-17-22(3)21(2)16-26(28)29)20-31(40)36-14-12-35(5)13-15-36;/h8-11,16-19H,6-7,12-15,20H2,1-5H3,(H,34,41);1H
InChIKeyONBHKLHUYQXFHE-UHFFFAOYSA-N
XLogP5.18
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride (CID 118711068) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(C)cc34)cc2)c1C.Cl.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The InChIKey is ONBHKLHUYQXFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3.ClH/c1-6-7-30(39)27-18-33-38(23(27)4)25-10-8-24(9-11-25)34-32(41)28-19-37(29-17-22(3)21(2)16-26(28)29)20-31(40)36-14-12-35(5)13-15-36;/h8-11,16-19H,6-7,12-15,20H2,1-5H3,(H,34,41);1H.
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride has a molecular weight of 591.16 g/mol, XLogP of 5.18, 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]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 118711068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).