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

C32H38N6O3 — CID 118711089

IUPAC1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-4-7-30(39)27-18-34-38(22(27)3)24-12-10-23(11-13-24)35-32(41)28-19-36(29-14-9-21(2)16-26(28)29)20-31(40)37-15-6-5-8-25(37)17-33/h9-14,16,18-19,25H,4-8,15,17,20,33H2,1-3H3,(H,35,41)
InChIKeyOPMWQKMHURGSRY-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.02
Rot. Bonds9

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

1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (PubChem CID 118711089) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
PubChem CID118711089
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC Name1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-4-7-30(39)27-18-34-38(22(27)3)24-12-10-23(11-13-24)35-32(41)28-19-36(29-14-9-21(2)16-26(28)29)20-31(40)37-15-6-5-8-25(37)17-33/h9-14,16,18-19,25H,4-8,15,17,20,33H2,1-3H3,(H,35,41)
InChIKeyOPMWQKMHURGSRY-UHFFFAOYSA-N
XLogP5.02
TPSA115.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-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 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The IUPAC name of 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide (CID 118711089) is 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The canonical SMILES for 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
The InChIKey is OPMWQKMHURGSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-4-7-30(39)27-18-34-38(22(27)3)24-12-10-23(11-13-24)35-32(41)28-19-36(29-14-9-21(2)16-26(28)29)20-31(40)37-15-6-5-8-25(37)17-33/h9-14,16,18-19,25H,4-8,15,17,20,33H2,1-3H3,(H,35,41).
What are the key properties of 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide?
1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).