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

C30H40Cl2N6O3 — CID 140691691

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
SMILESCCCC(=O)c1cnn(C2CCC(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C.Cl
InChIInChI=1S/C30H39ClN6O3.ClH/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;/h6,11,16-18,22-23H,4-5,7-10,12-15,19H2,1-3H3,(H,33,40);1H
InChIKeyVEIKXQOKPRMKJJ-UHFFFAOYSA-N
MW603.60 g/mol
LogP4.89
Rot. Bonds8

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

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride (PubChem CID 140691691) has the molecular formula C30H40Cl2N6O3 and a molecular weight of 603.60 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
PubChem CID140691691
Molecular FormulaC30H40Cl2N6O3
Molecular Weight603.60 g/mol
Exact Mass602.25
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
SMILESCCCC(=O)c1cnn(C2CCC(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C.Cl
InChIInChI=1S/C30H39ClN6O3.ClH/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;/h6,11,16-18,22-23H,4-5,7-10,12-15,19H2,1-3H3,(H,33,40);1H
InChIKeyVEIKXQOKPRMKJJ-UHFFFAOYSA-N
XLogP4.89
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride (CID 140691691) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride is CCCC(=O)c1cnn(C2CCC(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C.Cl.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
The InChIKey is VEIKXQOKPRMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O3.ClH/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;/h6,11,16-18,22-23H,4-5,7-10,12-15,19H2,1-3H3,(H,33,40);1H.
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride has a molecular weight of 603.60 g/mol, XLogP of 4.89, 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)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 140691691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).