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

C20H23NO — CID 67894801

IUPAC(3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOc1cccc([C@@H]2C[C@H]3[C@H](CCN3C)c3ccccc32)c1
InChIInChI=1S/C20H23NO/c1-21-11-10-18-16-8-3-4-9-17(16)19(13-20(18)21)14-6-5-7-15(12-14)22-2/h3-9,12,18-20H,10-11,13H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyLADBKQVETUQTBI-AABGKKOBSA-N
MW293.41 g/mol
LogP4.02
Rot. Bonds2

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

(3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 67894801) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID67894801
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOc1cccc([C@@H]2C[C@H]3[C@H](CCN3C)c3ccccc32)c1
InChIInChI=1S/C20H23NO/c1-21-11-10-18-16-8-3-4-9-17(16)19(13-20(18)21)14-6-5-7-15(12-14)22-2/h3-9,12,18-20H,10-11,13H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyLADBKQVETUQTBI-AABGKKOBSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 159630855
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CID 14361742
(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 70394737
4-(3-methoxyphenyl)-1-methylpiperidine
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CID 10753792
2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841819
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
1-cyclopropyl-3-methoxybenzene;methane
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CID 59987557
2-(3-methoxyphenyl)-1-methyl-2,5-dihydropyrrole
CID 70452828
(1S,2R)-2-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 10587055

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 67894801) is (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is COc1cccc([C@@H]2C[C@H]3[C@H](CCN3C)c3ccccc32)c1.
What is the InChIKey of (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is LADBKQVETUQTBI-AABGKKOBSA-N. The full InChI is InChI=1S/C20H23NO/c1-21-11-10-18-16-8-3-4-9-17(16)19(13-20(18)21)14-6-5-7-15(12-14)22-2/h3-9,12,18-20H,10-11,13H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 293.41 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9bR)-5-(3-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 67894801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).