[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol

C24H29NO5S — CID 10694561

IUPAC[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
SMILESCOc1ccc([C@@]23C=CCC[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]3CO)cc1OC
InChIInChI=1S/C24H29NO5S/c1-17-7-10-20(11-8-17)31(27,28)25-15-19(16-26)24(13-5-4-6-23(24)25)18-9-12-21(29-2)22(14-18)30-3/h5,7-14,19,23,26H,4,6,15-16H2,1-3H3/t19-,23+,24-/m1/s1
InChIKeySEQDSNVGRZBVTC-VEXUSMLFSA-N
MW443.57 g/mol
LogP3.28
Rot. Bonds6

About [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol

[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol (PubChem CID 10694561) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol.

Molecular Properties

Compound Name[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
PubChem CID10694561
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
SMILESCOc1ccc([C@@]23C=CCC[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]3CO)cc1OC
InChIInChI=1S/C24H29NO5S/c1-17-7-10-20(11-8-17)31(27,28)25-15-19(16-26)24(13-5-4-6-23(24)25)18-9-12-21(29-2)22(14-18)30-3/h5,7-14,19,23,26H,4,6,15-16H2,1-3H3/t19-,23+,24-/m1/s1
InChIKeySEQDSNVGRZBVTC-VEXUSMLFSA-N
XLogP3.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol
CID 10645410
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
CID 134960353
(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane
CID 10717477
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 10411343
[(3'S)-3'-(3,4-dimethoxyphenyl)-5,5-dimethyl-1'-(4-methylphenyl)sulfonylspiro[1,3-dioxane-2,6'-3,3a,4,5,7,7a-hexahydro-2H-indole]-7'-yl]methanol
CID 22210310
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
1-(3,4-dimethoxyphenyl)sulfonyl-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 30856966
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
CID 42381221
1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161491383
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
(2S)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 32760834

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol?
The IUPAC name of [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol (CID 10694561) is [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol.
What is the SMILES notation for [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol?
The canonical SMILES for [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol is COc1ccc([C@@]23C=CCC[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]3CO)cc1OC.
What is the InChIKey of [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol?
The InChIKey is SEQDSNVGRZBVTC-VEXUSMLFSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-17-7-10-20(11-8-17)31(27,28)25-15-19(16-26)24(13-5-4-6-23(24)25)18-9-12-21(29-2)22(14-18)30-3/h5,7-14,19,23,26H,4,6,15-16H2,1-3H3/t19-,23+,24-/m1/s1.
What are the key properties of [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol?
[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol has a molecular weight of 443.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol is sourced from PubChem (CID 10694561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).