(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C17H25NO3 — CID 176592115

IUPAC(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILES[2H]C([2H])([2H])Oc1ccc([C@@]23CC[C@H](O)C[C@@H]2N(C([2H])([2H])[2H])CC3)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16-,17-/m0/s1/i1D3,2D3,3D3
InChIKeyKPMLOZVRLWHOBN-JLTICIKSSA-N
MW300.45 g/mol
LogP2.19
Rot. Bonds6

About (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 176592115) has the molecular formula C17H25NO3 and a molecular weight of 300.45 g/mol. Its IUPAC name is (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID176592115
Molecular FormulaC17H25NO3
Molecular Weight300.45 g/mol
Exact Mass300.24
IUPAC Name(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILES[2H]C([2H])([2H])Oc1ccc([C@@]23CC[C@H](O)C[C@@H]2N(C([2H])([2H])[2H])CC3)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16-,17-/m0/s1/i1D3,2D3,3D3
InChIKeyKPMLOZVRLWHOBN-JLTICIKSSA-N
XLogP2.19
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Related Compounds

(3aR,6R,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592081
(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592056
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592074
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
(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
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966
4-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]morpholine
CID 171567516
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
[2-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]hydrazinyl] thiohypoiodite
CID 177061512

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 176592115) is (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is [2H]C([2H])([2H])Oc1ccc([C@@]23CC[C@H](O)C[C@@H]2N(C([2H])([2H])[2H])CC3)cc1OC([2H])([2H])[2H].
What is the InChIKey of (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is KPMLOZVRLWHOBN-JLTICIKSSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16-,17-/m0/s1/i1D3,2D3,3D3.
What are the key properties of (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 300.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 176592115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).