6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid

C30H28F7NO5S — CID 122678519

IUPAC6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(C(=O)N1CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]13)C2
InChIInChI=1S/C30H28F7NO5S/c31-28(29(32,33)34,30(35,36)37)20-7-8-22-17(12-20)6-9-23-27(22,44(42,43)21-4-2-1-3-5-21)10-11-38(23)24(39)18-13-26(14-18)15-19(16-26)25(40)41/h1-5,7-8,12,18-19,23H,6,9-11,13-16H2,(H,40,41)/t18?,19?,23-,26?,27-/m1/s1
InChIKeyWOJBGBRWZMNGRI-YTJHPHSKSA-N
MW647.61 g/mol
LogP6.08
Rot. Bonds5

About 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid

6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 122678519) has the molecular formula C30H28F7NO5S and a molecular weight of 647.61 g/mol. Its IUPAC name is 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID122678519
Molecular FormulaC30H28F7NO5S
Molecular Weight647.61 g/mol
Exact Mass647.16
IUPAC Name6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(C(=O)N1CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]13)C2
InChIInChI=1S/C30H28F7NO5S/c31-28(29(32,33)34,30(35,36)37)20-7-8-22-17(12-20)6-9-23-27(22,44(42,43)21-4-2-1-3-5-21)10-11-38(23)24(39)18-13-26(14-18)15-19(16-26)25(40)41/h1-5,7-8,12,18-19,23H,6,9-11,13-16H2,(H,40,41)/t18?,19?,23-,26?,27-/m1/s1
InChIKeyWOJBGBRWZMNGRI-YTJHPHSKSA-N
XLogP6.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

4-[10b-(benzenesulfonyl)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline-4-carbonyl]cyclohexane-1-carboxylic acid
CID 122678875
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
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122678851
[(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
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
CID 122678879
[9b-(3,4-dimethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(7-hydroxyspiro[3.5]nonan-2-yl)methanone
CID 162597503
[(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]-(4-hydroxycyclohexyl)methanone
CID 122678619
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)-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
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
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 145184112

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid (CID 122678519) is 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(C(=O)N1CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]13)C2.
What is the InChIKey of 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is WOJBGBRWZMNGRI-YTJHPHSKSA-N. The full InChI is InChI=1S/C30H28F7NO5S/c31-28(29(32,33)34,30(35,36)37)20-7-8-22-17(12-20)6-9-23-27(22,44(42,43)21-4-2-1-3-5-21)10-11-38(23)24(39)18-13-26(14-18)15-19(16-26)25(40)41/h1-5,7-8,12,18-19,23H,6,9-11,13-16H2,(H,40,41)/t18?,19?,23-,26?,27-/m1/s1.
What are the key properties of 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 647.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 122678519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).