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

C33H40N6O3 — CID 118711101

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C(C)C)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H40N6O3/c1-6-7-31(40)28-19-34-39(24(28)5)26-11-9-25(10-12-26)35-33(42)29-20-38(30-13-8-23(4)18-27(29)30)21-32(41)37-16-14-36(15-17-37)22(2)3/h8-13,18-20,22H,6-7,14-17,21H2,1-5H3,(H,35,42)
InChIKeyGQEOEKDVKQMUMJ-UHFFFAOYSA-N
MW568.72 g/mol
LogP5.23
Rot. Bonds9

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide (PubChem CID 118711101) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide
PubChem CID118711101
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C(C)C)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H40N6O3/c1-6-7-31(40)28-19-34-39(24(28)5)26-11-9-25(10-12-26)35-33(42)29-20-38(30-13-8-23(4)18-27(29)30)21-32(41)37-16-14-36(15-17-37)22(2)3/h8-13,18-20,22H,6-7,14-17,21H2,1-5H3,(H,35,42)
InChIKeyGQEOEKDVKQMUMJ-UHFFFAOYSA-N
XLogP5.23
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.23
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-oxo-2-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide (CID 118711101) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C(C)C)CC4)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-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide?
The InChIKey is GQEOEKDVKQMUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-6-7-31(40)28-19-34-39(24(28)5)26-11-9-25(10-12-26)35-33(42)29-20-38(30-13-8-23(4)18-27(29)30)21-32(41)37-16-14-36(15-17-37)22(2)3/h8-13,18-20,22H,6-7,14-17,21H2,1-5H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 5.23, 9 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-(4-propan-2-ylpiperazin-1-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 118711101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).