methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate

C33H31F7N2O6S — CID 122678909

IUPACmethyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(-c5cnoc5)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)CC1
InChIInChI=1S/C33H31F7N2O6S/c1-47-29(44)21-4-2-20(3-5-21)28(43)42-15-14-30(49(45,46)25-10-6-19(7-11-25)23-17-41-48-18-23)26-12-9-24(16-22(26)8-13-27(30)42)31(34,32(35,36)37)33(38,39)40/h6-7,9-12,16-18,20-21,27H,2-5,8,13-15H2,1H3
InChIKeyFPSHKNQWGIGWOU-UHFFFAOYSA-N
MW716.67 g/mol
LogP6.83
Rot. Bonds6

About methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate

methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate (PubChem CID 122678909) has the molecular formula C33H31F7N2O6S and a molecular weight of 716.67 g/mol. Its IUPAC name is methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
PubChem CID122678909
Molecular FormulaC33H31F7N2O6S
Molecular Weight716.67 g/mol
Exact Mass716.18
IUPAC Namemethyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(-c5cnoc5)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)CC1
InChIInChI=1S/C33H31F7N2O6S/c1-47-29(44)21-4-2-20(3-5-21)28(43)42-15-14-30(49(45,46)25-10-6-19(7-11-25)23-17-41-48-18-23)26-12-9-24(16-22(26)8-13-27(30)42)31(34,32(35,36)37)33(38,39)40/h6-7,9-12,16-18,20-21,27H,2-5,8,13-15H2,1H3
InChIKeyFPSHKNQWGIGWOU-UHFFFAOYSA-N
XLogP6.83
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.67
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[9b-[4-(furan-3-yl)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 149347825
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619
4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678674
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122680703
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclobutylmethanone
CID 122680727
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 122678562
[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone
CID 145184061
4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678587
[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
CID 147328212
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone
CID 122680854
methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
CID 122669182

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate (CID 122678909) is methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(-c5cnoc5)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC23)CC1.
What is the InChIKey of methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is FPSHKNQWGIGWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F7N2O6S/c1-47-29(44)21-4-2-20(3-5-21)28(43)42-15-14-30(49(45,46)25-10-6-19(7-11-25)23-17-41-48-18-23)26-12-9-24(16-22(26)8-13-27(30)42)31(34,32(35,36)37)33(38,39)40/h6-7,9-12,16-18,20-21,27H,2-5,8,13-15H2,1H3.
What are the key properties of methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 716.67 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1,2-oxazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 122678909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).