(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C16H22FNO5S — CID 118777627

IUPAC(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)cc1F
InChIInChI=1S/C16H22FNO5S/c1-22-14-4-3-12(10-13(14)17)24(20,21)18-8-7-16(23-2)6-5-11(19)9-15(16)18/h3-4,10-11,15,19H,5-9H2,1-2H3/t11-,15+,16-/m1/s1
InChIKeyMRVAGYOJTLXWMG-XFBWCDHKSA-N
MW359.42 g/mol
LogP1.53
Rot. Bonds4

About (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118777627) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118777627
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)cc1F
InChIInChI=1S/C16H22FNO5S/c1-22-14-4-3-12(10-13(14)17)24(20,21)18-8-7-16(23-2)6-5-11(19)9-15(16)18/h3-4,10-11,15,19H,5-9H2,1-2H3/t11-,15+,16-/m1/s1
InChIKeyMRVAGYOJTLXWMG-XFBWCDHKSA-N
XLogP1.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Related Compounds

methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
CID 116636614
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
3-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361514
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 118766568

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118777627) is (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is COc1ccc(S(=O)(=O)N2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)cc1F.
What is the InChIKey of (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is MRVAGYOJTLXWMG-XFBWCDHKSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-22-14-4-3-12(10-13(14)17)24(20,21)18-8-7-16(23-2)6-5-11(19)9-15(16)18/h3-4,10-11,15,19H,5-9H2,1-2H3/t11-,15+,16-/m1/s1.
What are the key properties of (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 359.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118777627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).