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

C31H36N6O3 — CID 70922234

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCNC(C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C31H36N6O3/c1-5-6-29(38)26-16-33-37(22(26)4)24-10-8-23(9-11-24)34-31(40)27-18-36(28-12-7-20(2)15-25(27)28)19-30(39)35-14-13-32-21(3)17-35/h7-12,15-16,18,21,32H,5-6,13-14,17,19H2,1-4H3,(H,34,40)
InChIKeyLFFYHIJIYZDTGH-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.50
Rot. Bonds8

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 70922234) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID70922234
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCNC(C)C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C31H36N6O3/c1-5-6-29(38)26-16-33-37(22(26)4)24-10-8-23(9-11-24)34-31(40)27-18-36(28-12-7-20(2)15-25(27)28)19-30(39)35-14-13-32-21(3)17-35/h7-12,15-16,18,21,32H,5-6,13-14,17,19H2,1-4H3,(H,34,40)
InChIKeyLFFYHIJIYZDTGH-UHFFFAOYSA-N
XLogP4.50
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 70922234) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCNC(C)C4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is LFFYHIJIYZDTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-5-6-29(38)26-16-33-37(22(26)4)24-10-8-23(9-11-24)34-31(40)27-18-36(28-12-7-20(2)15-25(27)28)19-30(39)35-14-13-32-21(3)17-35/h7-12,15-16,18,21,32H,5-6,13-14,17,19H2,1-4H3,(H,34,40).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 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-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 70922234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).