(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol

C22H23NO5S — CID 10645410

IUPAC(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)[C@]3(c4ccc5c(c4)OCO5)C=CCC[C@H]23)cc1
InChIInChI=1S/C22H23NO5S/c1-15-5-8-17(9-6-15)29(25,26)23-13-21(24)22(11-3-2-4-20(22)23)16-7-10-18-19(12-16)28-14-27-18/h3,5-12,20-21,24H,2,4,13-14H2,1H3/t20-,21-,22-/m0/s1
InChIKeyYOQQOHYIBPARLU-FKBYEOEOSA-N
MW413.50 g/mol
LogP2.75
Rot. Bonds3

About (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol

(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol (PubChem CID 10645410) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol.

Molecular Properties

Compound Name(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol
PubChem CID10645410
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)[C@]3(c4ccc5c(c4)OCO5)C=CCC[C@H]23)cc1
InChIInChI=1S/C22H23NO5S/c1-15-5-8-17(9-6-15)29(25,26)23-13-21(24)22(11-3-2-4-20(22)23)16-7-10-18-19(12-16)28-14-27-18/h3,5-12,20-21,24H,2,4,13-14H2,1H3/t20-,21-,22-/m0/s1
InChIKeyYOQQOHYIBPARLU-FKBYEOEOSA-N
XLogP2.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.75
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-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
CID 10694561
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
CID 56957051
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 42884742
(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one
CID 102467563
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155567319
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol?
The IUPAC name of (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol (CID 10645410) is (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol.
What is the SMILES notation for (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol?
The canonical SMILES for (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol is Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@]3(c4ccc5c(c4)OCO5)C=CCC[C@H]23)cc1.
What is the InChIKey of (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol?
The InChIKey is YOQQOHYIBPARLU-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15-5-8-17(9-6-15)29(25,26)23-13-21(24)22(11-3-2-4-20(22)23)16-7-10-18-19(12-16)28-14-27-18/h3,5-12,20-21,24H,2,4,13-14H2,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol?
(3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol has a molecular weight of 413.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-ol is sourced from PubChem (CID 10645410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).