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

C33H40N6O4 — CID 66576297

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H40N6O4/c1-5-6-31(40)28-20-34-39(24(28)3)26-10-8-25(9-11-26)35-33(42)29-21-38(30-12-7-23(2)19-27(29)30)22-32(41)37-15-13-36(14-16-37)17-18-43-4/h7-12,19-21H,5-6,13-18,22H2,1-4H3,(H,35,42)
InChIKeyGOVHPJGNBJKNDQ-UHFFFAOYSA-N
MW584.72 g/mol
LogP4.47
Rot. Bonds11

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 66576297) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID66576297
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H40N6O4/c1-5-6-31(40)28-20-34-39(24(28)3)26-10-8-25(9-11-26)35-33(42)29-21-38(30-12-7-23(2)19-27(29)30)22-32(41)37-15-13-36(14-16-37)17-18-43-4/h7-12,19-21H,5-6,13-18,22H2,1-4H3,(H,35,42)
InChIKeyGOVHPJGNBJKNDQ-UHFFFAOYSA-N
XLogP4.47
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 66576297) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is GOVHPJGNBJKNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-5-6-31(40)28-20-34-39(24(28)3)26-10-8-25(9-11-26)35-33(42)29-21-38(30-12-7-23(2)19-27(29)30)22-32(41)37-15-13-36(14-16-37)17-18-43-4/h7-12,19-21H,5-6,13-18,22H2,1-4H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 66576297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).