(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol

C21H29NO2S — CID 176591984

IUPAC(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILESCOc1ccc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)cc1SC1CCCC1
InChIInChI=1S/C21H29NO2S/c1-22-12-11-21(10-9-16(23)14-20(21)22)15-7-8-18(24-2)19(13-15)25-17-5-3-4-6-17/h7-10,13,16-17,20,23H,3-6,11-12,14H2,1-2H3/t16-,20+,21+/m1/s1
InChIKeyCLYJZSXCBWVFDY-CZAAIQMYSA-N
MW359.54 g/mol
LogP3.99
Rot. Bonds4

About (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol

(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol (PubChem CID 176591984) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
PubChem CID176591984
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
SMILESCOc1ccc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)cc1SC1CCCC1
InChIInChI=1S/C21H29NO2S/c1-22-12-11-21(10-9-16(23)14-20(21)22)15-7-8-18(24-2)19(13-15)25-17-5-3-4-6-17/h7-10,13,16-17,20,23H,3-6,11-12,14H2,1-2H3/t16-,20+,21+/m1/s1
InChIKeyCLYJZSXCBWVFDY-CZAAIQMYSA-N
XLogP3.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6R,7aS)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591968
(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966
(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592116
(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592026
(3aR,6R,7aS)-3a-[3,4-bis(trideuteriomethoxy)phenyl]-1-(trideuteriomethyl)-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592081
[(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] propanoate
CID 177078186
(3aS,6R,7aS)-3a-(3-ethylsulfanyl-4-methoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 176592056
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
(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
(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
CID 11208052

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol (CID 176591984) is (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol is COc1ccc([C@@]23C=C[C@@H](O)C[C@@H]2N(C)CC3)cc1SC1CCCC1.
What is the InChIKey of (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
The InChIKey is CLYJZSXCBWVFDY-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-22-12-11-21(10-9-16(23)14-20(21)22)15-7-8-18(24-2)19(13-15)25-17-5-3-4-6-17/h7-10,13,16-17,20,23H,3-6,11-12,14H2,1-2H3/t16-,20+,21+/m1/s1.
What are the key properties of (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol?
(3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol has a molecular weight of 359.54 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-(3-cyclopentylsulfanyl-4-methoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol is sourced from PubChem (CID 176591984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).