N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

C34H40N6O3 — CID 118711098

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43)
InChIKeyBWXLACRVVOIEGS-UHFFFAOYSA-N
MW580.73 g/mol
LogP5.23
Rot. Bonds10

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711098) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711098
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43)
InChIKeyBWXLACRVVOIEGS-UHFFFAOYSA-N
XLogP5.23
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
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1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
2-(1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
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CID 71283495
1-[(1R)-1-(4-methoxycyclohexyl)ethyl]-2-methyl-N-[[6-methyl-2-oxo-4-(trideuteriomethylsulfanyl)-1H-pyridin-3-yl]methyl]-5-(1-methylpyrazol-4-yl)indole-3-carboxamide
CID 156799540
5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
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c-Niraparib
CID 124081212

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711098) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is BWXLACRVVOIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 5.23, 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]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).