(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

C16H21Cl2N — CID 134561008

IUPAC(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCCN1CC2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2N/c1-2-19-10-13-5-3-4-8-16(13,11-19)12-6-7-14(17)15(18)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3/t13?,16-/m1/s1
InChIKeyKVTPLEPXMVVCIZ-FQNRMIAFSA-N
MW298.26 g/mol
LogP4.76
Rot. Bonds2

About (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 134561008) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID134561008
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCCN1CC2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2N/c1-2-19-10-13-5-3-4-8-16(13,11-19)12-6-7-14(17)15(18)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3/t13?,16-/m1/s1
InChIKeyKVTPLEPXMVVCIZ-FQNRMIAFSA-N
XLogP4.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole 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 (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 134561008) is (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CCN1CC2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is KVTPLEPXMVVCIZ-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H21Cl2N/c1-2-19-10-13-5-3-4-8-16(13,11-19)12-6-7-14(17)15(18)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3/t13?,16-/m1/s1.
What are the key properties of (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 298.26 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 134561008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).