(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C15H20FNO — CID 142337246

IUPAC(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOCCN1CC[C@H]2c3cc(F)ccc3CC[C@H]21
InChIInChI=1S/C15H20FNO/c1-18-9-8-17-7-6-13-14-10-12(16)4-2-11(14)3-5-15(13)17/h2,4,10,13,15H,3,5-9H2,1H3/t13-,15+/m0/s1
InChIKeyJKSIEBIRQMVOPZ-DZGCQCFKSA-N
MW249.33 g/mol
LogP2.58
Rot. Bonds3

About (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 142337246) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID142337246
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOCCN1CC[C@H]2c3cc(F)ccc3CC[C@H]21
InChIInChI=1S/C15H20FNO/c1-18-9-8-17-7-6-13-14-10-12(16)4-2-11(14)3-5-15(13)17/h2,4,10,13,15H,3,5-9H2,1H3/t13-,15+/m0/s1
InChIKeyJKSIEBIRQMVOPZ-DZGCQCFKSA-N
XLogP2.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole with MolForge

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Related Compounds

(3aR,9bS)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10059274
(3aR,9bR)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10353170
(3aR,9bS)-9-Bromo-3-(2-methoxy-ethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10380664
(3aR,9bS)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10420841
(3aR,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10443274
3H-Benz(e)indole, 1,2,3a,4,5,9b-hexahydro-3-methyl-, hydrochloride
CID 208738
3-Prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 18988825
3-Methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 208739
5-(3-Fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 17883906
5-(4-Fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 19843407
5-(2-Fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 19843432
(3aS,5S,9bR)-5-(3-fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 67894680

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 142337246) is (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is COCCN1CC[C@H]2c3cc(F)ccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is JKSIEBIRQMVOPZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H20FNO/c1-18-9-8-17-7-6-13-14-10-12(16)4-2-11(14)3-5-15(13)17/h2,4,10,13,15H,3,5-9H2,1H3/t13-,15+/m0/s1.
What are the key properties of (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 249.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 142337246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).