(3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C19H20ClN — CID 67894886

IUPAC(3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCN1CC[C@@H]2c3ccccc3[C@H](c3ccc(Cl)cc3)C[C@@H]21
InChIInChI=1S/C19H20ClN/c1-21-11-10-17-15-4-2-3-5-16(15)18(12-19(17)21)13-6-8-14(20)9-7-13/h2-9,17-19H,10-12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyJVRRQOSFUGPZNY-QYZOEREBSA-N
MW297.83 g/mol
LogP4.66
Rot. Bonds1

About (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 67894886) has the molecular formula C19H20ClN and a molecular weight of 297.83 g/mol. Its IUPAC name is (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID67894886
Molecular FormulaC19H20ClN
Molecular Weight297.83 g/mol
Exact Mass297.13
IUPAC Name(3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCN1CC[C@@H]2c3ccccc3[C@H](c3ccc(Cl)cc3)C[C@@H]21
InChIInChI=1S/C19H20ClN/c1-21-11-10-17-15-4-2-3-5-16(15)18(12-19(17)21)13-6-8-14(20)9-7-13/h2-9,17-19H,10-12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyJVRRQOSFUGPZNY-QYZOEREBSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole 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

(3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 159630855
(3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 67894801
(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 70394737
(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67894852
(1S,4R)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408706
1-chloro-4-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]benzene
CID 101382283
1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 82026848
4-[(2R)-1,2-dimethylpyrrolidin-3-yl]phenol
CID 143139742
(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381272
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
[(4S)-4-(4-chlorophenyl)-1-methylpiperidin-2-yl]methanol
CID 70192862
2-[(2R,3S)-3-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-2-yl]phenol
CID 68506394

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 67894886) is (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CN1CC[C@@H]2c3ccccc3[C@H](c3ccc(Cl)cc3)C[C@@H]21.
What is the InChIKey of (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is JVRRQOSFUGPZNY-QYZOEREBSA-N. The full InChI is InChI=1S/C19H20ClN/c1-21-11-10-17-15-4-2-3-5-16(15)18(12-19(17)21)13-6-8-14(20)9-7-13/h2-9,17-19H,10-12H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 297.83 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9bR)-5-(4-chlorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 67894886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).