(3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C22H24ClN — CID 46909325

IUPAC(3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC=Cc1ccc2c(c1Cl)CC[C@@]1(C)CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C22H24ClN/c1-3-17-9-10-18-19(21(17)23)11-12-22(2)15-24(14-20(18)22)13-16-7-5-4-6-8-16/h3-10,20H,1,11-15H2,2H3/t20-,22+/m1/s1
InChIKeyFDVNIFVNRAADFW-IRLDBZIGSA-N
MW337.89 g/mol
LogP5.53
Rot. Bonds3

About (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

(3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 46909325) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID46909325
Molecular FormulaC22H24ClN
Molecular Weight337.89 g/mol
Exact Mass337.16
IUPAC Name(3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESC=Cc1ccc2c(c1Cl)CC[C@@]1(C)CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C22H24ClN/c1-3-17-9-10-18-19(21(17)23)11-12-22(2)15-24(14-20(18)22)13-16-7-5-4-6-8-16/h3-10,20H,1,11-15H2,2H3/t20-,22+/m1/s1
InChIKeyFDVNIFVNRAADFW-IRLDBZIGSA-N
XLogP5.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole with MolForge

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Related Compounds

4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9838350
Isoindoline derivative 3
CID 118282967
(6S,10bR)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903126
Losindole
CID 3045392
(6S,10bR)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903173
US10207991, Ex. Cpd. No. 18
CID 118282959
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
CID 129155673
Losindol
CID 70609497
(E)-N-[(4-chloronaphthalen-1-yl)methyl]-N-methyl-3-phenylprop-2-en-1-amine
CID 12912972
(6S,10bR)-10-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282066
(6S,10bS)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54587672
5-(2-chloro-3-phenylphenyl)-2,3-dihydro-1H-isoindole
CID 178305184

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 46909325) is (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is C=Cc1ccc2c(c1Cl)CC[C@@]1(C)CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is FDVNIFVNRAADFW-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24ClN/c1-3-17-9-10-18-19(21(17)23)11-12-22(2)15-24(14-20(18)22)13-16-7-5-4-6-8-16/h3-10,20H,1,11-15H2,2H3/t20-,22+/m1/s1.
What are the key properties of (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 337.89 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-benzyl-6-chloro-7-ethenyl-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 46909325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).