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

C32H38N6O3 — CID 118711095

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-7-30(39)27-19-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-20-37(29-13-8-22(3)18-26(28)29)21-31(40)36-16-14-35(6-2)15-17-36/h8-13,18-20H,5-7,14-17,21H2,1-4H3,(H,34,41)
InChIKeyQHXPIGIAJMEOJE-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.84
Rot. Bonds9

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711095) 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-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711095
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-7-30(39)27-19-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-20-37(29-13-8-22(3)18-26(28)29)21-31(40)36-16-14-35(6-2)15-17-36/h8-13,18-20H,5-7,14-17,21H2,1-4H3,(H,34,41)
InChIKeyQHXPIGIAJMEOJE-UHFFFAOYSA-N
XLogP4.84
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.84
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]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711095) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-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-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is QHXPIGIAJMEOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-5-7-30(39)27-19-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-20-37(29-13-8-22(3)18-26(28)29)21-31(40)36-16-14-35(6-2)15-17-36/h8-13,18-20H,5-7,14-17,21H2,1-4H3,(H,34,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.84, 9 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-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).