N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

C31H35ClN6O4 — CID 118711190

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C31H35ClN6O4/c1-3-4-29(40)26-18-33-38(21(26)2)24-8-6-23(7-9-24)34-31(42)27-19-37(28-10-5-22(32)17-25(27)28)20-30(41)36-13-11-35(12-14-36)15-16-39/h5-10,17-19,39H,3-4,11-16,20H2,1-2H3,(H,34,42)
InChIKeyUFBGGGOMAUFVAW-UHFFFAOYSA-N
MW591.11 g/mol
LogP4.16
Rot. Bonds10

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711190) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID118711190
Molecular FormulaC31H35ClN6O4
Molecular Weight591.11 g/mol
Exact Mass590.24
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C31H35ClN6O4/c1-3-4-29(40)26-18-33-38(21(26)2)24-8-6-23(7-9-24)34-31(42)27-19-37(28-10-5-22(32)17-25(27)28)20-30(41)36-13-11-35(12-14-36)15-16-39/h5-10,17-19,39H,3-4,11-16,20H2,1-2H3,(H,34,42)
InChIKeyUFBGGGOMAUFVAW-UHFFFAOYSA-N
XLogP4.16
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
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-(6-chloro-1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 54771359
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
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 66576297
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576298
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-(2-oxo-2-piperazin-1-ylethyl)indole-3-carboxamide
CID 66576450
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576451

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 118711190) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCO)CC4)c4ccc(Cl)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is UFBGGGOMAUFVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-3-4-29(40)26-18-33-38(21(26)2)24-8-6-23(7-9-24)34-31(42)27-19-37(28-10-5-22(32)17-25(27)28)20-30(41)36-13-11-35(12-14-36)15-16-39/h5-10,17-19,39H,3-4,11-16,20H2,1-2H3,(H,34,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 591.11 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).