4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C33H35F7N2O5S — CID 122669116

IUPAC4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN(C)c1ccc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C33H35F7N2O5S/c1-41(2)22-5-7-23(8-6-22)48(46,47)30-17-18-42(26(43)28-11-14-29(15-12-28,16-13-28)27(44)45)25(30)10-3-20-19-21(4-9-24(20)30)31(34,32(35,36)37)33(38,39)40/h4-9,19,25H,3,10-18H2,1-2H3,(H,44,45)
InChIKeyVFPOHKRGMQNWSJ-UHFFFAOYSA-N
MW704.71 g/mol
LogP6.68
Rot. Bonds6

About 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122669116) has the molecular formula C33H35F7N2O5S and a molecular weight of 704.71 g/mol. Its IUPAC name is 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122669116
Molecular FormulaC33H35F7N2O5S
Molecular Weight704.71 g/mol
Exact Mass704.22
IUPAC Name4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN(C)c1ccc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C33H35F7N2O5S/c1-41(2)22-5-7-23(8-6-22)48(46,47)30-17-18-42(26(43)28-11-14-29(15-12-28,16-13-28)27(44)45)25(30)10-3-20-19-21(4-9-24(20)30)31(34,32(35,36)37)33(38,39)40/h4-9,19,25H,3,10-18H2,1-2H3,(H,44,45)
InChIKeyVFPOHKRGMQNWSJ-UHFFFAOYSA-N
XLogP6.68
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

US10273259, Example 66
CID 122669103
US10273259, Example 12
CID 122678563
US10273259, Example 68
CID 122678779
4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
CID 155525669
(1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylic acid
CID 162650911
US10273259, Example 792
CID 122669179
US10273259, Example 5
CID 122669274
US10273259, Example 402
CID 122678517
US10273259, Example 57
CID 122678575
US10273259, Example 108
CID 122678588
US10273259, Example 228
CID 122678610
US10273259, Example 123
CID 122678666

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122669116) is 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is CN(C)c1ccc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is VFPOHKRGMQNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F7N2O5S/c1-41(2)22-5-7-23(8-6-22)48(46,47)30-17-18-42(26(43)28-11-14-29(15-12-28,16-13-28)27(44)45)25(30)10-3-20-19-21(4-9-24(20)30)31(34,32(35,36)37)33(38,39)40/h4-9,19,25H,3,10-18H2,1-2H3,(H,44,45).
What are the key properties of 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 704.71 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-[4-(dimethylamino)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122669116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).