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

C32H38N6O3 — CID 118711079

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-7-30(39)27-17-33-38(22(27)3)25-12-10-23(11-13-25)35-32(41)28-19-37(29-14-9-21(2)16-26(28)29)20-31(40)34-24-8-6-15-36(4)18-24/h9-14,16-17,19,24H,5-8,15,18,20H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyVHCHHMQCTCIXEB-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.89
Rot. Bonds9

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711079) 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-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide
PubChem CID118711079
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-7-30(39)27-17-33-38(22(27)3)25-12-10-23(11-13-25)35-32(41)28-19-37(29-14-9-21(2)16-26(28)29)20-31(40)34-24-8-6-15-36(4)18-24/h9-14,16-17,19,24H,5-8,15,18,20H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyVHCHHMQCTCIXEB-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-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide (CID 118711079) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is VHCHHMQCTCIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-5-7-30(39)27-17-33-38(22(27)3)25-12-10-23(11-13-25)35-32(41)28-19-37(29-14-9-21(2)16-26(28)29)20-31(40)34-24-8-6-15-36(4)18-24/h9-14,16-17,19,24H,5-8,15,18,20H2,1-4H3,(H,34,40)(H,35,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-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-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).