(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one

C17H21F2NO3 — CID 90901794

IUPAC(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
SMILESCOc1cc([C@@]23CCC(=O)C[C@H]2N(C)CC3)ccc1OC(F)F
InChIInChI=1S/C17H21F2NO3/c1-20-8-7-17(6-5-12(21)10-15(17)20)11-3-4-13(23-16(18)19)14(9-11)22-2/h3-4,9,15-16H,5-8,10H2,1-2H3/t15-,17+/m1/s1
InChIKeyZDGBAYXCRZZJRO-WBVHZDCISA-N
MW325.36 g/mol
LogP2.99
Rot. Bonds4

About (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one

(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one (PubChem CID 90901794) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
PubChem CID90901794
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
SMILESCOc1cc([C@@]23CCC(=O)C[C@H]2N(C)CC3)ccc1OC(F)F
InChIInChI=1S/C17H21F2NO3/c1-20-8-7-17(6-5-12(21)10-15(17)20)11-3-4-13(23-16(18)19)14(9-11)22-2/h3-4,9,15-16H,5-8,10H2,1-2H3/t15-,17+/m1/s1
InChIKeyZDGBAYXCRZZJRO-WBVHZDCISA-N
XLogP2.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778
(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
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
(3aR,6R,7aS)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591968
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171567568

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one?
The IUPAC name of (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one (CID 90901794) is (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one.
What is the SMILES notation for (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one?
The canonical SMILES for (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one is COc1cc([C@@]23CCC(=O)C[C@H]2N(C)CC3)ccc1OC(F)F.
What is the InChIKey of (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one?
The InChIKey is ZDGBAYXCRZZJRO-WBVHZDCISA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-20-8-7-17(6-5-12(21)10-15(17)20)11-3-4-13(23-16(18)19)14(9-11)22-2/h3-4,9,15-16H,5-8,10H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one?
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one has a molecular weight of 325.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one is sourced from PubChem (CID 90901794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).