N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide

C32H38N6O3 — CID 118711073

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-4-7-30(39)27-19-34-38(23(27)3)25-11-9-24(10-12-25)35-32(41)28-20-37(29-13-8-22(2)18-26(28)29)21-31(40)33-14-17-36-15-5-6-16-36/h8-13,18-20H,4-7,14-17,21H2,1-3H3,(H,33,40)(H,35,41)
InChIKeyLQVZQNGIKHQFKD-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.89
Rot. Bonds11

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide (PubChem CID 118711073) 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]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide
PubChem CID118711073
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-4-7-30(39)27-19-34-38(23(27)3)25-11-9-24(10-12-25)35-32(41)28-20-37(29-13-8-22(2)18-26(28)29)21-31(40)33-14-17-36-15-5-6-16-36/h8-13,18-20H,4-7,14-17,21H2,1-3H3,(H,33,40)(H,35,41)
InChIKeyLQVZQNGIKHQFKD-UHFFFAOYSA-N
XLogP4.89
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
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]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide (CID 118711073) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCN4CCCC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide?
The InChIKey is LQVZQNGIKHQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-4-7-30(39)27-19-34-38(23(27)3)25-11-9-24(10-12-25)35-32(41)28-20-37(29-13-8-22(2)18-26(28)29)21-31(40)33-14-17-36-15-5-6-16-36/h8-13,18-20H,4-7,14-17,21H2,1-3H3,(H,33,40)(H,35,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 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]-5-methyl-1-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]indole-3-carboxamide is sourced from PubChem (CID 118711073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).