1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone

C24H22N2O5S — CID 102259833

IUPAC1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H]1[C@H](OC(c3ccccc3)N1S(=O)(=O)c1ccccc1)N2C(C)=O
InChIInChI=1S/C24H22N2O5S/c1-16(27)25-21-14-13-18(30-2)15-20(21)22-24(25)31-23(17-9-5-3-6-10-17)26(22)32(28,29)19-11-7-4-8-12-19/h3-15,22-24H,1-2H3/t22-,23?,24-/m0/s1
InChIKeyRUMPTXLHFIHLJC-OTKIHZFJSA-N
MW450.52 g/mol
LogP3.85
Rot. Bonds4

About 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone

1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone (PubChem CID 102259833) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone
PubChem CID102259833
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H]1[C@H](OC(c3ccccc3)N1S(=O)(=O)c1ccccc1)N2C(C)=O
InChIInChI=1S/C24H22N2O5S/c1-16(27)25-21-14-13-18(30-2)15-20(21)22-24(25)31-23(17-9-5-3-6-10-17)26(22)32(28,29)19-11-7-4-8-12-19/h3-15,22-24H,1-2H3/t22-,23?,24-/m0/s1
InChIKeyRUMPTXLHFIHLJC-OTKIHZFJSA-N
XLogP3.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone with MolForge

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Related Compounds

2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70891868
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
CID 134845785
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 21258539
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 19039862
(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874131
1-(benzenesulfonyl)-7-methoxy-3-methyl-3,4-dihydro-2H-quinoline
CID 110663002
1-(benzenesulfonyl)-5-methoxy-2H-indol-3-one
CID 595498
3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
CID 70000074
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone?
The IUPAC name of 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone (CID 102259833) is 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone?
The canonical SMILES for 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone is COc1ccc2c(c1)[C@H]1[C@H](OC(c3ccccc3)N1S(=O)(=O)c1ccccc1)N2C(C)=O.
What is the InChIKey of 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone?
The InChIKey is RUMPTXLHFIHLJC-OTKIHZFJSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-16(27)25-21-14-13-18(30-2)15-20(21)22-24(25)31-23(17-9-5-3-6-10-17)26(22)32(28,29)19-11-7-4-8-12-19/h3-15,22-24H,1-2H3/t22-,23?,24-/m0/s1.
What are the key properties of 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone?
1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone has a molecular weight of 450.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8bS)-1-(benzenesulfonyl)-7-methoxy-2-phenyl-3a,8b-dihydro-2H-[1,3]oxazolo[5,4-b]indol-4-yl]ethanone is sourced from PubChem (CID 102259833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).