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

C33H38N6O3 — CID 118711099

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H38N6O3/c1-4-5-31(40)28-19-34-39(23(28)3)26-9-7-24(8-10-26)35-33(42)29-20-38(30-13-6-22(2)18-27(29)30)21-32(41)37-16-14-36(15-17-37)25-11-12-25/h6-10,13,18-20,25H,4-5,11-12,14-17,21H2,1-3H3,(H,35,42)
InChIKeyWEIOJAZJELWSIH-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.99
Rot. Bonds9

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711099) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711099
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H38N6O3/c1-4-5-31(40)28-19-34-39(23(28)3)26-9-7-24(8-10-26)35-33(42)29-20-38(30-13-6-22(2)18-27(29)30)21-32(41)37-16-14-36(15-17-37)25-11-12-25/h6-10,13,18-20,25H,4-5,11-12,14-17,21H2,1-3H3,(H,35,42)
InChIKeyWEIOJAZJELWSIH-UHFFFAOYSA-N
XLogP4.99
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.99
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-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711099) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C5CC5)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is WEIOJAZJELWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-4-5-31(40)28-19-34-39(23(28)3)26-9-7-24(8-10-26)35-33(42)29-20-38(30-13-6-22(2)18-27(29)30)21-32(41)37-16-14-36(15-17-37)25-11-12-25/h6-10,13,18-20,25H,4-5,11-12,14-17,21H2,1-3H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.99, 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-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).