(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole

C18H24FNO2 — CID 177037134

IUPAC(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole
SMILESC=C1CC[C@@]2(c3cc(F)c(OC)c(OC)c3)CCN(C)[C@H]2C1
InChIInChI=1S/C18H24FNO2/c1-12-5-6-18(7-8-20(2)16(18)9-12)13-10-14(19)17(22-4)15(11-13)21-3/h10-11,16H,1,5-9H2,2-4H3/t16-,18-/m0/s1
InChIKeyBEPIPTWXTNDWTF-WMZOPIPTSA-N
MW305.39 g/mol
LogP3.52
Rot. Bonds3

About (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole

(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole (PubChem CID 177037134) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole.

Molecular Properties

Compound Name(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole
PubChem CID177037134
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole
SMILESC=C1CC[C@@]2(c3cc(F)c(OC)c(OC)c3)CCN(C)[C@H]2C1
InChIInChI=1S/C18H24FNO2/c1-12-5-6-18(7-8-20(2)16(18)9-12)13-10-14(19)17(22-4)15(11-13)21-3/h10-11,16H,1,5-9H2,2-4H3/t16-,18-/m0/s1
InChIKeyBEPIPTWXTNDWTF-WMZOPIPTSA-N
XLogP3.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592074
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 177061402
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980
(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066681
(3aS,6E,7aS)-3a-(3,4-dimethoxyphenyl)-6-(2-methoxypropan-2-yloxymethylidene)-1-methyl-2,3,4,5,7,7a-hexahydroindole
CID 170285017

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole?
The IUPAC name of (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole (CID 177037134) is (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole.
What is the SMILES notation for (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole?
The canonical SMILES for (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole is C=C1CC[C@@]2(c3cc(F)c(OC)c(OC)c3)CCN(C)[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole?
The InChIKey is BEPIPTWXTNDWTF-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-12-5-6-18(7-8-20(2)16(18)9-12)13-10-14(19)17(22-4)15(11-13)21-3/h10-11,16H,1,5-9H2,2-4H3/t16-,18-/m0/s1.
What are the key properties of (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole?
(3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole has a molecular weight of 305.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-(3-fluoro-4,5-dimethoxyphenyl)-1-methyl-6-methylidene-2,3,4,5,7,7a-hexahydroindole is sourced from PubChem (CID 177037134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).