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

C30H33ClN6O3 — CID 66576298

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C30H33ClN6O3/c1-4-5-28(38)25-17-32-37(20(25)2)23-9-7-22(8-10-23)33-30(40)26-18-36(27-11-6-21(31)16-24(26)27)19-29(39)35-14-12-34(3)13-15-35/h6-11,16-18H,4-5,12-15,19H2,1-3H3,(H,33,40)
InChIKeyWLWPYBSPKCILMB-UHFFFAOYSA-N
MW561.09 g/mol
LogP4.80
Rot. Bonds8

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 66576298) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID66576298
Molecular FormulaC30H33ClN6O3
Molecular Weight561.09 g/mol
Exact Mass560.23
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C30H33ClN6O3/c1-4-5-28(38)25-17-32-37(20(25)2)23-9-7-22(8-10-23)33-30(40)26-18-36(27-11-6-21(31)16-24(26)27)19-29(39)35-14-12-34(3)13-15-35/h6-11,16-18H,4-5,12-15,19H2,1-3H3,(H,33,40)
InChIKeyWLWPYBSPKCILMB-UHFFFAOYSA-N
XLogP4.80
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 54.80
H-Bond Donors ≤ 51
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-chloro-1-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 66576298) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)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-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is WLWPYBSPKCILMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-4-5-28(38)25-17-32-37(20(25)2)23-9-7-22(8-10-23)33-30(40)26-18-36(27-11-6-21(31)16-24(26)27)19-29(39)35-14-12-34(3)13-15-35/h6-11,16-18H,4-5,12-15,19H2,1-3H3,(H,33,40).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 561.09 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 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-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66576298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).