N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide

C31H35ClN6O3 — CID 118711182

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Cl)cc34)cc2)c1C
InChIInChI=1S/C31H35ClN6O3/c1-5-6-29(39)25-17-33-38(21(25)3)23-9-7-22(8-10-23)34-31(41)26-18-37(28-15-20(2)27(32)16-24(26)28)19-30(40)36-13-11-35(4)12-14-36/h7-10,15-18H,5-6,11-14,19H2,1-4H3,(H,34,41)
InChIKeyBXJRGWPXDMUJRE-UHFFFAOYSA-N
MW575.11 g/mol
LogP5.11
Rot. Bonds8

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711182) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID118711182
Molecular FormulaC31H35ClN6O3
Molecular Weight575.11 g/mol
Exact Mass574.25
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Cl)cc34)cc2)c1C
InChIInChI=1S/C31H35ClN6O3/c1-5-6-29(39)25-17-33-38(21(25)3)23-9-7-22(8-10-23)34-31(41)26-18-37(28-15-20(2)27(32)16-24(26)28)19-30(40)36-13-11-35(4)12-14-36/h7-10,15-18H,5-6,11-14,19H2,1-4H3,(H,34,41)
InChIKeyBXJRGWPXDMUJRE-UHFFFAOYSA-N
XLogP5.11
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-Chlorophenyl)-14-methyl-3,4,8,13,14-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12,15-hexaen-5-one
CID 14809221
N-(3-Chlorobenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-2H-indazole-6-carboxamide
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2-(6-chloro-5-(1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-5-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25113874
2-(5-(1-(2-chlorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25114098
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-chloro-1H-indol-3-yl)methanone
CID 44578019
2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 54771359
2-tert-butyl-1'-(3-chloro-1H-indole-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967950
N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66575821
N-(6-(4-Butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl)-5-chloro-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-1H-indole-3-carboxamide
CID 66575899
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576220
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-cyanophenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576221
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 66576296

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 118711182) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(Cl)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is BXJRGWPXDMUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-5-6-29(39)25-17-33-38(21(25)3)23-9-7-22(8-10-23)34-31(41)26-18-37(28-15-20(2)27(32)16-24(26)28)19-30(40)36-13-11-35(4)12-14-36/h7-10,15-18H,5-6,11-14,19H2,1-4H3,(H,34,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 575.11 g/mol, XLogP of 5.11, 8 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-chloro-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).