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

C34H42N6O3 — CID 118711080

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)CC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H42N6O3/c1-6-8-32(41)29-18-35-40(24(29)3)27-13-11-26(12-14-27)36-34(43)30-21-39(31-15-10-23(2)17-28(30)31)22-33(42)38(5)20-25-9-7-16-37(4)19-25/h10-15,17-18,21,25H,6-9,16,19-20,22H2,1-5H3,(H,36,43)
InChIKeyWSZRNNLGVAOXKP-UHFFFAOYSA-N
MW582.75 g/mol
LogP5.48
Rot. Bonds10

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711080) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide
PubChem CID118711080
Molecular FormulaC34H42N6O3
Molecular Weight582.75 g/mol
Exact Mass582.33
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)CC4CCCN(C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H42N6O3/c1-6-8-32(41)29-18-35-40(24(29)3)27-13-11-26(12-14-27)36-34(43)30-21-39(31-15-10-23(2)17-28(30)31)22-33(42)38(5)20-25-9-7-16-37(4)19-25/h10-15,17-18,21,25H,6-9,16,19-20,22H2,1-5H3,(H,36,43)
InChIKeyWSZRNNLGVAOXKP-UHFFFAOYSA-N
XLogP5.48
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.48
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]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide (CID 118711080) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]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-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N(C)CC4CCCN(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-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is WSZRNNLGVAOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-6-8-32(41)29-18-35-40(24(29)3)27-13-11-26(12-14-27)36-34(43)30-21-39(31-15-10-23(2)17-28(30)31)22-33(42)38(5)20-25-9-7-16-37(4)19-25/h10-15,17-18,21,25H,6-9,16,19-20,22H2,1-5H3,(H,36,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.48, 10 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]-5-methyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).