(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole

C15H20ClN — CID 46909533

IUPAC(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCc1ccc2c(c1Cl)CC[C@@]1(C)CNC[C@@H]21
InChIInChI=1S/C15H20ClN/c1-3-10-4-5-11-12(14(10)16)6-7-15(2)9-17-8-13(11)15/h4-5,13,17H,3,6-9H2,1-2H3/t13-,15-/m0/s1
InChIKeyRTYDWRKOVBSHKT-ZFWWWQNUSA-N
MW249.78 g/mol
LogP3.54
Rot. Bonds1

About (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole

(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 46909533) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID46909533
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCc1ccc2c(c1Cl)CC[C@@]1(C)CNC[C@@H]21
InChIInChI=1S/C15H20ClN/c1-3-10-4-5-11-12(14(10)16)6-7-15(2)9-17-8-13(11)15/h4-5,13,17H,3,6-9H2,1-2H3/t13-,15-/m0/s1
InChIKeyRTYDWRKOVBSHKT-ZFWWWQNUSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]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 (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole (CID 46909533) is (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole is CCc1ccc2c(c1Cl)CC[C@@]1(C)CNC[C@@H]21.
What is the InChIKey of (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is RTYDWRKOVBSHKT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20ClN/c1-3-10-4-5-11-12(14(10)16)6-7-15(2)9-17-8-13(11)15/h4-5,13,17H,3,6-9H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole?
(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 249.78 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 46909533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).