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

C20H23NO — CID 159630855

IUPAC(3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOc1ccc(C2C[C@H]3C(CCN3C)c3ccccc32)cc1
InChIInChI=1S/C20H23NO/c1-21-12-11-18-16-5-3-4-6-17(16)19(13-20(18)21)14-7-9-15(22-2)10-8-14/h3-10,18-20H,11-13H2,1-2H3/t18?,19?,20-/m0/s1
InChIKeyMPCLISUMYFFJKP-MHJFOBGBSA-N
MW293.41 g/mol
LogP4.02
Rot. Bonds2

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

(3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 159630855) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID159630855
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOc1ccc(C2C[C@H]3C(CCN3C)c3ccccc32)cc1
InChIInChI=1S/C20H23NO/c1-21-12-11-18-16-5-3-4-6-17(16)19(13-20(18)21)14-7-9-15(22-2)10-8-14/h3-10,18-20H,11-13H2,1-2H3/t18?,19?,20-/m0/s1
InChIKeyMPCLISUMYFFJKP-MHJFOBGBSA-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)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole with MolForge

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Related Compounds

(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
4-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 141294884
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
2-[(1R)-3-cyclopropyl-2,3-dihydro-1H-inden-1-yl]naphthalene
CID 142137926
4-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 177472438
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
[(2S,3R)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 91647555

Frequently Asked Questions

What is the IUPAC name of (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 159630855) is (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is COc1ccc(C2C[C@H]3C(CCN3C)c3ccccc32)cc1.
What is the InChIKey of (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is MPCLISUMYFFJKP-MHJFOBGBSA-N. The full InChI is InChI=1S/C20H23NO/c1-21-12-11-18-16-5-3-4-6-17(16)19(13-20(18)21)14-7-9-15(22-2)10-8-14/h3-10,18-20H,11-13H2,1-2H3/t18?,19?,20-/m0/s1.
What are the key properties of (3aS)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aS)-5-(4-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)-5-(4-methoxyphenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 159630855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).