methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C18H25NO4 — CID 10781901

IUPACmethyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@]2(c3ccc(OC)c(OC)c3)CCCC[C@H]12
InChIInChI=1S/C18H25NO4/c1-21-14-8-7-13(12-15(14)22-2)18-9-5-4-6-16(18)19(11-10-18)17(20)23-3/h7-8,12,16H,4-6,9-11H2,1-3H3/t16-,18-/m0/s1
InChIKeyDCHWZHSVGPKGQH-WMZOPIPTSA-N
MW319.40 g/mol
LogP3.36
Rot. Bonds3

About methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 10781901) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID10781901
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@]2(c3ccc(OC)c(OC)c3)CCCC[C@H]12
InChIInChI=1S/C18H25NO4/c1-21-14-8-7-13(12-15(14)22-2)18-9-5-4-6-16(18)19(11-10-18)17(20)23-3/h7-8,12,16H,4-6,9-11H2,1-3H3/t16-,18-/m0/s1
InChIKeyDCHWZHSVGPKGQH-WMZOPIPTSA-N
XLogP3.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
N-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-chloropentanamide
CID 171567453
tert-butyl (3aS,6S,7aS)-6-hydroxy-3a-(3-methoxy-4-propan-2-yloxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 11047783
3a-(3,4-dimethoxyphenyl)-1,2,3,4,5,6,7,7a-octahydroindole
CID 85196191
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 10781901) is methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is COC(=O)N1CC[C@]2(c3ccc(OC)c(OC)c3)CCCC[C@H]12.
What is the InChIKey of methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is DCHWZHSVGPKGQH-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25NO4/c1-21-14-8-7-13(12-15(14)22-2)18-9-5-4-6-16(18)19(11-10-18)17(20)23-3/h7-8,12,16H,4-6,9-11H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 10781901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).