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

C31H35BrN6O3 — CID 118711181

IUPAC5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-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(Br)cc34)cc2)c1C
InChIInChI=1S/C31H35BrN6O3/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)
InChIKeySGYFUQRGLJGWCD-UHFFFAOYSA-N
MW619.56 g/mol
LogP5.22
Rot. Bonds8

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

5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711181) has the molecular formula C31H35BrN6O3 and a molecular weight of 619.56 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID118711181
Molecular FormulaC31H35BrN6O3
Molecular Weight619.56 g/mol
Exact Mass618.20
IUPAC Name5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-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(Br)cc34)cc2)c1C
InChIInChI=1S/C31H35BrN6O3/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)
InChIKeySGYFUQRGLJGWCD-UHFFFAOYSA-N
XLogP5.22
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 118711181) is 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-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(Br)cc34)cc2)c1C.
What is the InChIKey of 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is SGYFUQRGLJGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN6O3/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 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 619.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).