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

C31H36N6O3 — CID 118711188

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)ccc34)cc2)c1C
InChIInChI=1S/C31H36N6O3/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-17-21(2)7-12-25(27)28)20-30(39)35-15-13-34(4)14-16-35/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40)
InChIKeyZVPJHVKIMNZNKI-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.45
Rot. Bonds8

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711188) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID118711188
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)ccc34)cc2)c1C
InChIInChI=1S/C31H36N6O3/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-17-21(2)7-12-25(27)28)20-30(39)35-15-13-34(4)14-16-35/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40)
InChIKeyZVPJHVKIMNZNKI-UHFFFAOYSA-N
XLogP4.45
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.45
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]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 118711188) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)ccc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is ZVPJHVKIMNZNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-5-6-29(38)26-18-32-37(22(26)3)24-10-8-23(9-11-24)33-31(40)27-19-36(28-17-21(2)7-12-25(27)28)20-30(39)35-15-13-34(4)14-16-35/h7-12,17-19H,5-6,13-16,20H2,1-4H3,(H,33,40).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.45, 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]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).