(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one

C18H25NO3 — CID 171562778

IUPAC(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
SMILESCOc1ccc([C@]23CCN(C)[C@H]2CC(=O)C[C@@H]3C)cc1OC
InChIInChI=1S/C18H25NO3/c1-12-9-14(20)11-17-18(12,7-8-19(17)2)13-5-6-15(21-3)16(10-13)22-4/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-,18+/m0/s1
InChIKeyMDXFCDBNXZARPC-UYHISHBKSA-N
MW303.40 g/mol
LogP2.64
Rot. Bonds3

About (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one

(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one (PubChem CID 171562778) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
PubChem CID171562778
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
SMILESCOc1ccc([C@]23CCN(C)[C@H]2CC(=O)C[C@@H]3C)cc1OC
InChIInChI=1S/C18H25NO3/c1-12-9-14(20)11-17-18(12,7-8-19(17)2)13-5-6-15(21-3)16(10-13)22-4/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-,18+/m0/s1
InChIKeyMDXFCDBNXZARPC-UYHISHBKSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.64
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
(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
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
CID 171567587
(3aS,7aR)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 90901794
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980
(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)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one?
The IUPAC name of (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one (CID 171562778) is (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one.
What is the SMILES notation for (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one?
The canonical SMILES for (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one is COc1ccc([C@]23CCN(C)[C@H]2CC(=O)C[C@@H]3C)cc1OC.
What is the InChIKey of (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one?
The InChIKey is MDXFCDBNXZARPC-UYHISHBKSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-9-14(20)11-17-18(12,7-8-19(17)2)13-5-6-15(21-3)16(10-13)22-4/h5-6,10,12,17H,7-9,11H2,1-4H3/t12-,17-,18+/m0/s1.
What are the key properties of (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one?
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one has a molecular weight of 303.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one is sourced from PubChem (CID 171562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).