(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C18H27NO2S — CID 176592056

IUPAC(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCCSc1cc([C@@]23CC[C@@H](O)C[C@@H]2N(C)CC3)ccc1OC
InChIInChI=1S/C18H27NO2S/c1-4-22-16-11-13(5-6-15(16)21-3)18-8-7-14(20)12-17(18)19(2)10-9-18/h5-6,11,14,17,20H,4,7-10,12H2,1-3H3/t14-,17+,18+/m1/s1
InChIKeySMOIZSCFWOBLRQ-JLSDUUJJSA-N
MW321.49 g/mol
LogP3.29
Rot. Bonds4

About (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 176592056) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID176592056
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCCSc1cc([C@@]23CC[C@@H](O)C[C@@H]2N(C)CC3)ccc1OC
InChIInChI=1S/C18H27NO2S/c1-4-22-16-11-13(5-6-15(16)21-3)18-8-7-14(20)12-17(18)19(2)10-9-18/h5-6,11,14,17,20H,4,7-10,12H2,1-3H3/t14-,17+,18+/m1/s1
InChIKeySMOIZSCFWOBLRQ-JLSDUUJJSA-N
XLogP3.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Related Compounds

(3aS,6S,7aS)-3a-(3-iodo-4,5-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592074
(3aS,6S,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592115
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-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
[2-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]hydrazinyl] thiohypoiodite
CID 177061512
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
1-[(3aS,6R,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-butylguanidine
CID 91289453
[(3aS,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxymethyl 2-methylpropanoate
CID 171823912
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea
CID 11364833

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 176592056) is (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CCSc1cc([C@@]23CC[C@@H](O)C[C@@H]2N(C)CC3)ccc1OC.
What is the InChIKey of (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is SMOIZSCFWOBLRQ-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-4-22-16-11-13(5-6-15(16)21-3)18-8-7-14(20)12-17(18)19(2)10-9-18/h5-6,11,14,17,20H,4,7-10,12H2,1-3H3/t14-,17+,18+/m1/s1.
What are the key properties of (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 321.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 176592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).