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

C19H20FN — CID 67894680

IUPAC(3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCN1CC[C@@H]2c3ccccc3[C@H](c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C19H20FN/c1-21-10-9-17-15-7-2-3-8-16(15)18(12-19(17)21)13-5-4-6-14(20)11-13/h2-8,11,17-19H,9-10,12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyOYSWAKMFGVNVTD-QYZOEREBSA-N
MW281.37 g/mol
LogP4.15
Rot. Bonds1

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

(3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 67894680) has the molecular formula C19H20FN and a molecular weight of 281.37 g/mol. Its IUPAC name is (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID67894680
Molecular FormulaC19H20FN
Molecular Weight281.37 g/mol
Exact Mass281.16
IUPAC Name(3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCN1CC[C@@H]2c3ccccc3[C@H](c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C19H20FN/c1-21-10-9-17-15-7-2-3-8-16(15)18(12-19(17)21)13-5-4-6-14(20)11-13/h2-8,11,17-19H,9-10,12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyOYSWAKMFGVNVTD-QYZOEREBSA-N
XLogP4.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(2S,4R)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10106214
1-Phenyl-3-dimethylamino-1,2,3,4-tetrahydronaphthalene
CID 10015055
(2S,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10037815
N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 132954
(3aR,9bS)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10059274
(S)-5-phenyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 11186985
(+)-cis-H2-PAT
CID 15657195
(8-Phenyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine
CID 10018111
((S)-8-Phenyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine
CID 10244719
8-phenyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10357883
N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 25125374
4-(4-fluorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 42601567

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 67894680) is (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CN1CC[C@@H]2c3ccccc3[C@H](c3cccc(F)c3)C[C@@H]21.
What is the InChIKey of (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is OYSWAKMFGVNVTD-QYZOEREBSA-N. The full InChI is InChI=1S/C19H20FN/c1-21-10-9-17-15-7-2-3-8-16(15)18(12-19(17)21)13-5-4-6-14(20)11-13/h2-8,11,17-19H,9-10,12H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 281.37 g/mol, XLogP of 4.15, 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-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 67894680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).