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

C34H42N6O3 — CID 118711096

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCCN1CCN(C(=O)Cn2cc(C(=O)Nc3ccc(-n4ncc(C(=O)CCC)c4C)cc3)c3cc(C)ccc32)CC1
InChIInChI=1S/C34H42N6O3/c1-5-7-15-37-16-18-38(19-17-37)33(42)23-39-22-30(28-20-24(3)9-14-31(28)39)34(43)36-26-10-12-27(13-11-26)40-25(4)29(21-35-40)32(41)8-6-2/h9-14,20-22H,5-8,15-19,23H2,1-4H3,(H,36,43)
InChIKeyNWJAOIZKZJJXKV-UHFFFAOYSA-N
MW582.75 g/mol
LogP5.62
Rot. Bonds11

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711096) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711096
Molecular FormulaC34H42N6O3
Molecular Weight582.75 g/mol
Exact Mass582.33
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCCN1CCN(C(=O)Cn2cc(C(=O)Nc3ccc(-n4ncc(C(=O)CCC)c4C)cc3)c3cc(C)ccc32)CC1
InChIInChI=1S/C34H42N6O3/c1-5-7-15-37-16-18-38(19-17-37)33(42)23-39-22-30(28-20-24(3)9-14-31(28)39)34(43)36-26-10-12-27(13-11-26)40-25(4)29(21-35-40)32(41)8-6-2/h9-14,20-22H,5-8,15-19,23H2,1-4H3,(H,36,43)
InChIKeyNWJAOIZKZJJXKV-UHFFFAOYSA-N
XLogP5.62
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711096) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-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-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is CCCCN1CCN(C(=O)Cn2cc(C(=O)Nc3ccc(-n4ncc(C(=O)CCC)c4C)cc3)c3cc(C)ccc32)CC1.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is NWJAOIZKZJJXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-5-7-15-37-16-18-38(19-17-37)33(42)23-39-22-30(28-20-24(3)9-14-31(28)39)34(43)36-26-10-12-27(13-11-26)40-25(4)29(21-35-40)32(41)8-6-2/h9-14,20-22H,5-8,15-19,23H2,1-4H3,(H,36,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.62, 11 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-butylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).