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

C28H31ClN8O3 — CID 66575821

IUPACN-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2cnc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cn2)c1C
InChIInChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-13-32-37(18(21)2)26-15-30-25(14-31-26)33-28(40)22-16-36(23-7-6-19(29)12-20(22)23)17-27(39)35-10-8-34(3)9-11-35/h6-7,12-16H,4-5,8-11,17H2,1-3H3,(H,30,33,40)
InChIKeyCPGFYWIDGQNGRU-UHFFFAOYSA-N
MW563.06 g/mol
LogP3.59
Rot. Bonds8

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

N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 66575821) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID66575821
Molecular FormulaC28H31ClN8O3
Molecular Weight563.06 g/mol
Exact Mass562.22
IUPAC NameN-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2cnc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cn2)c1C
InChIInChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-13-32-37(18(21)2)26-15-30-25(14-31-26)33-28(40)22-16-36(23-7-6-19(29)12-20(22)23)17-27(39)35-10-8-34(3)9-11-35/h6-7,12-16H,4-5,8-11,17H2,1-3H3,(H,30,33,40)
InChIKeyCPGFYWIDGQNGRU-UHFFFAOYSA-N
XLogP3.59
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 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) is N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2cnc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cn2)c1C.
What is the InChIKey of N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is CPGFYWIDGQNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-4-5-24(38)21-13-32-37(18(21)2)26-15-30-25(14-31-26)33-28(40)22-16-36(23-7-6-19(29)12-20(22)23)17-27(39)35-10-8-34(3)9-11-35/h6-7,12-16H,4-5,8-11,17H2,1-3H3,(H,30,33,40).
What are the key properties of N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 563.06 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-butanoyl-5-methylpyrazol-1-yl)pyrazin-2-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66575821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).