(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane

C23H26Cl3N — CID 143512154

IUPAC(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
SMILESC=C1NCC2C1CCC(c1ccc(Cl)cc1Cl)[C@@H]2c1ccc(Cl)cc1.CC
InChIInChI=1S/C21H20Cl3N.C2H6/c1-12-16-8-9-18(17-7-6-15(23)10-20(17)24)21(19(16)11-25-12)13-2-4-14(22)5-3-13;1-2/h2-7,10,16,18-19,21,25H,1,8-9,11H2;1-2H3/t16?,18?,19?,21-;/m0./s1
InChIKeyHZVGMEIQVSUJBB-JAPHZUFQSA-N
MW422.83 g/mol
LogP7.68
Rot. Bonds2

About (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane

(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane (PubChem CID 143512154) has the molecular formula C23H26Cl3N and a molecular weight of 422.83 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
PubChem CID143512154
Molecular FormulaC23H26Cl3N
Molecular Weight422.83 g/mol
Exact Mass421.11
IUPAC Name(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
SMILESC=C1NCC2C1CCC(c1ccc(Cl)cc1Cl)[C@@H]2c1ccc(Cl)cc1.CC
InChIInChI=1S/C21H20Cl3N.C2H6/c1-12-16-8-9-18(17-7-6-15(23)10-20(17)24)21(19(16)11-25-12)13-2-4-14(22)5-3-13;1-2/h2-7,10,16,18-19,21,25H,1,8-9,11H2;1-2H3/t16?,18?,19?,21-;/m0./s1
InChIKeyHZVGMEIQVSUJBB-JAPHZUFQSA-N
XLogP7.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane?
The IUPAC name of (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane (CID 143512154) is (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane is C=C1NCC2C1CCC(c1ccc(Cl)cc1Cl)[C@@H]2c1ccc(Cl)cc1.CC.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane?
The InChIKey is HZVGMEIQVSUJBB-JAPHZUFQSA-N. The full InChI is InChI=1S/C21H20Cl3N.C2H6/c1-12-16-8-9-18(17-7-6-15(23)10-20(17)24)21(19(16)11-25-12)13-2-4-14(22)5-3-13;1-2/h2-7,10,16,18-19,21,25H,1,8-9,11H2;1-2H3/t16?,18?,19?,21-;/m0./s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane?
(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane has a molecular weight of 422.83 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane is sourced from PubChem (CID 143512154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).