5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide

C30H30ClF3N6O3 — CID 118711194

About 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide

5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide (PubChem CID 118711194) has the molecular formula C30H30ClF3N6O3 and a molecular weight of 615.06 g/mol. Its IUPAC name is 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide
• PubChem CID: 118711194
• Molecular Formula: C30H30ClF3N6O3
• Molecular Weight: 615.06 g/mol
• Exact Mass: 614.20
• IUPAC Name: 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide
• SMILES: Cc1c(C(=O)CCC(F)(F)F)cnn1-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C30H30ClF3N6O3/c1-19-24(27(41)9-10-30(32,33)34)16-35-40(19)22-6-4-21(5-7-22)36-29(43)25-17-39(26-8-3-20(31)15-23(25)26)18-28(42)38-13-11-37(2)12-14-38/h3-8,15-17H,9-14,18H2,1-2H3,(H,36,43)
• InChIKey: VPAGCBLLJMPOTC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 92.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.06
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide?

The IUPAC name of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide (CID 118711194) is 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide.

What is the SMILES notation for 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide?

The canonical SMILES for 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide is Cc1c(C(=O)CCC(F)(F)F)cnn1-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)cc1.

What is the InChIKey of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide?

The InChIKey is VPAGCBLLJMPOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O3/c1-19-24(27(41)9-10-30(32,33)34)16-35-40(19)22-6-4-21(5-7-22)36-29(43)25-17-39(26-8-3-20(31)15-23(25)26)18-28(42)38-13-11-37(2)12-14-38/h3-8,15-17H,9-14,18H2,1-2H3,(H,36,43).

What are the key properties of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide?

5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide has a molecular weight of 615.06 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-[5-methyl-4-(4,4,4-trifluorobutanoyl)pyrazol-1-yl]phenyl]indole-3-carboxamide is sourced from PubChem (CID 118711194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).