2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride

C31H37Cl3N4O4 — CID 66775715

IUPAC2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C(=O)O)C4CCCCC4)CC3)cc2)cc2c(Cl)c(Cl)ccc21.Cl
InChIInChI=1S/C31H36Cl2N4O4.ClH/c1-2-37-26-13-12-25(32)29(33)24(26)18-27(37)30(39)34-21-8-10-22(11-9-21)35-14-16-36(17-15-35)28(38)19-23(31(40)41)20-6-4-3-5-7-20;/h8-13,18,20,23H,2-7,14-17,19H2,1H3,(H,34,39)(H,40,41);1H
InChIKeyUNLCTBZYSBWXFV-UHFFFAOYSA-N
MW636.02 g/mol
LogP6.96
Rot. Bonds8

About 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride

2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride (PubChem CID 66775715) has the molecular formula C31H37Cl3N4O4 and a molecular weight of 636.02 g/mol. Its IUPAC name is 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride
PubChem CID66775715
Molecular FormulaC31H37Cl3N4O4
Molecular Weight636.02 g/mol
Exact Mass634.19
IUPAC Name2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C(=O)O)C4CCCCC4)CC3)cc2)cc2c(Cl)c(Cl)ccc21.Cl
InChIInChI=1S/C31H36Cl2N4O4.ClH/c1-2-37-26-13-12-25(32)29(33)24(26)18-27(37)30(39)34-21-8-10-22(11-9-21)35-14-16-36(17-15-35)28(38)19-23(31(40)41)20-6-4-3-5-7-20;/h8-13,18,20,23H,2-7,14-17,19H2,1H3,(H,34,39)(H,40,41);1H
InChIKeyUNLCTBZYSBWXFV-UHFFFAOYSA-N
XLogP6.96
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.02
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
CID 66772013
4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
CID 66772391
4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 141265138
4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365196
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 66772407
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-chloro-4-methylbenzamide
CID 3383622
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride (CID 66775715) is 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride is CCn1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C(=O)O)C4CCCCC4)CC3)cc2)cc2c(Cl)c(Cl)ccc21.Cl.
What is the InChIKey of 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride?
The InChIKey is UNLCTBZYSBWXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O4.ClH/c1-2-37-26-13-12-25(32)29(33)24(26)18-27(37)30(39)34-21-8-10-22(11-9-21)35-14-16-36(17-15-35)28(38)19-23(31(40)41)20-6-4-3-5-7-20;/h8-13,18,20,23H,2-7,14-17,19H2,1H3,(H,34,39)(H,40,41);1H.
What are the key properties of 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride?
2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride has a molecular weight of 636.02 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 66775715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).