2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol

C33H39NO5S — CID 143321733

IUPAC2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol
SMILESC=CC(C)(C)c1ccc(-c2ccc3c(c2)C(C(C)C)CN3S(=O)(=O)c2ccc(OCC3OCC3O)c(C)c2)cc1
InChIInChI=1S/C33H39NO5S/c1-7-33(5,6)25-11-8-23(9-12-25)24-10-14-29-27(17-24)28(21(2)3)18-34(29)40(36,37)26-13-15-31(22(4)16-26)39-20-32-30(35)19-38-32/h7-17,21,28,30,32,35H,1,18-20H2,2-6H3
InChIKeyZOFQJTZHAQSGSE-UHFFFAOYSA-N
MW561.74 g/mol
LogP6.21
Rot. Bonds9

About 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol

2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol (PubChem CID 143321733) has the molecular formula C33H39NO5S and a molecular weight of 561.74 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol.

Molecular Properties

Compound Name2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol
PubChem CID143321733
Molecular FormulaC33H39NO5S
Molecular Weight561.74 g/mol
Exact Mass561.25
IUPAC Name2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol
SMILESC=CC(C)(C)c1ccc(-c2ccc3c(c2)C(C(C)C)CN3S(=O)(=O)c2ccc(OCC3OCC3O)c(C)c2)cc1
InChIInChI=1S/C33H39NO5S/c1-7-33(5,6)25-11-8-23(9-12-25)24-10-14-29-27(17-24)28(21(2)3)18-34(29)40(36,37)26-13-15-31(22(4)16-26)39-20-32-30(35)19-38-32/h7-17,21,28,30,32,35H,1,18-20H2,2-6H3
InChIKeyZOFQJTZHAQSGSE-UHFFFAOYSA-N
XLogP6.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol with MolForge

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Related Compounds

2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
ethyl 2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]sulfonyl]phenoxy]acetate
CID 58639145
2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
CID 19349206
1-[2-methyl-4-[2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134424160
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)-3-(oxiran-2-ylmethyl)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 90250195
1-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydroindol-3-ol
CID 19009089
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 56556573
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
3-[[1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]methoxy]-6-methylpyridazine
CID 163353167
3-methyl-4-prop-2-enoxybenzenesulfonamide
CID 82921078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol?
The IUPAC name of 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol (CID 143321733) is 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol.
What is the SMILES notation for 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol?
The canonical SMILES for 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol is C=CC(C)(C)c1ccc(-c2ccc3c(c2)C(C(C)C)CN3S(=O)(=O)c2ccc(OCC3OCC3O)c(C)c2)cc1.
What is the InChIKey of 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol?
The InChIKey is ZOFQJTZHAQSGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5S/c1-7-33(5,6)25-11-8-23(9-12-25)24-10-14-29-27(17-24)28(21(2)3)18-34(29)40(36,37)26-13-15-31(22(4)16-26)39-20-32-30(35)19-38-32/h7-17,21,28,30,32,35H,1,18-20H2,2-6H3.
What are the key properties of 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol?
2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol has a molecular weight of 561.74 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[[5-[4-(2-methylbut-3-en-2-yl)phenyl]-3-propan-2-yl-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]methyl]oxetan-3-ol is sourced from PubChem (CID 143321733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).