(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one

C17H21NO3 — CID 170423956

IUPAC(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
SMILESCOc1ccc(C23C=CC(=O)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17?/m1/s1
InChIKeyHDNHBCSWFYFPAN-TZHYSIJRSA-N
MW287.36 g/mol
LogP2.17
Rot. Bonds3

About (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one

(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one (PubChem CID 170423956) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one.

Molecular Properties

Compound Name(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
PubChem CID170423956
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
SMILESCOc1ccc(C23C=CC(=O)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17?/m1/s1
InChIKeyHDNHBCSWFYFPAN-TZHYSIJRSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
[(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] propanoate
CID 177078186
(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
(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966
(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
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
3a-(3,4-dimethoxyphenyl)-1-methyl-5-(2-methylpropyl)-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171567568
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
(3aR,6R,7aS)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591968

Frequently Asked Questions

What is the IUPAC name of (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one?
The IUPAC name of (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one (CID 170423956) is (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one.
What is the SMILES notation for (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one?
The canonical SMILES for (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one is COc1ccc(C23C=CC(=O)C[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one?
The InChIKey is HDNHBCSWFYFPAN-TZHYSIJRSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17?/m1/s1.
What are the key properties of (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one?
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one is sourced from PubChem (CID 170423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).