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

C36H44N6O3 — CID 118711090

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C36H44N6O3/c1-4-9-34(43)31-21-37-42(26(31)3)28-14-12-27(13-15-28)38-36(45)32-23-40(33-16-11-25(2)20-30(32)33)24-35(44)41-19-6-5-10-29(41)22-39-17-7-8-18-39/h11-16,20-21,23,29H,4-10,17-19,22,24H2,1-3H3,(H,38,45)
InChIKeyCCIQVHZGLRYWLM-UHFFFAOYSA-N
MW608.79 g/mol
LogP6.16
Rot. Bonds10

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide (PubChem CID 118711090) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]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-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide
PubChem CID118711090
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN4CCCC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C36H44N6O3/c1-4-9-34(43)31-21-37-42(26(31)3)28-14-12-27(13-15-28)38-36(45)32-23-40(33-16-11-25(2)20-30(32)33)24-35(44)41-19-6-5-10-29(41)22-39-17-7-8-18-39/h11-16,20-21,23,29H,4-10,17-19,22,24H2,1-3H3,(H,38,45)
InChIKeyCCIQVHZGLRYWLM-UHFFFAOYSA-N
XLogP6.16
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide with MolForge

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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-ylmethyl)piperidin-1-yl]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-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide (CID 118711090) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]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-ylmethyl)piperidin-1-yl]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-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCCCC4CN4CCCC4)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-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide?
The InChIKey is CCIQVHZGLRYWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-4-9-34(43)31-21-37-42(26(31)3)28-14-12-27(13-15-28)38-36(45)32-23-40(33-16-11-25(2)20-30(32)33)24-35(44)41-19-6-5-10-29(41)22-39-17-7-8-18-39/h11-16,20-21,23,29H,4-10,17-19,22,24H2,1-3H3,(H,38,45).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 6.16, 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-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 118711090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).