N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide

C32H38N6O3 — CID 118711083

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(NC)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-34-38(22(27)3)25-10-8-24(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)36-15-13-23(33-4)14-16-36/h7-12,17-19,23,33H,5-6,13-16,20H2,1-4H3,(H,35,41)
InChIKeyNRBMBYXILLATME-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.89
Rot. Bonds9

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711083) 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-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID118711083
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(NC)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-34-38(22(27)3)25-10-8-24(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)36-15-13-23(33-4)14-16-36/h7-12,17-19,23,33H,5-6,13-16,20H2,1-4H3,(H,35,41)
InChIKeyNRBMBYXILLATME-UHFFFAOYSA-N
XLogP4.89
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 118711083) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(NC)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is NRBMBYXILLATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-34-38(22(27)3)25-10-8-24(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)36-15-13-23(33-4)14-16-36/h7-12,17-19,23,33H,5-6,13-16,20H2,1-4H3,(H,35,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.89, 9 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-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).