4-[9b-(4-fluoro-3-propan-2-ylphenyl)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

C34H35F8NO5S — CID 122678517

IUPAC4-[9b-(4-fluoro-3-propan-2-ylphenyl)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
SMILESCC(C)c1cc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F
InChIInChI=1S/C34H35F8NO5S/c1-19(2)23-18-22(5-7-25(23)35)49(47,48)31-15-16-43(27(44)29-9-12-30(13-10-29,14-11-29)28(45)46)26(31)8-3-20-17-21(4-6-24(20)31)32(36,33(37,38)39)34(40,41)42/h4-7,17-19,26H,3,8-16H2,1-2H3,(H,45,46)
InChIKeyJSYKHBPCHDJROF-UHFFFAOYSA-N
MW721.71 g/mol
LogP7.88
Rot. Bonds6

About 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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-fluoro-3-propan-2-ylphenyl)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 122678517) has the molecular formula C34H35F8NO5S and a molecular weight of 721.71 g/mol. Its IUPAC name is 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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-fluoro-3-propan-2-ylphenyl)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 CID122678517
Molecular FormulaC34H35F8NO5S
Molecular Weight721.71 g/mol
Exact Mass721.21
IUPAC Name4-[9b-(4-fluoro-3-propan-2-ylphenyl)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
SMILESCC(C)c1cc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F
InChIInChI=1S/C34H35F8NO5S/c1-19(2)23-18-22(5-7-25(23)35)49(47,48)31-15-16-43(27(44)29-9-12-30(13-10-29,14-11-29)28(45)46)26(31)8-3-20-17-21(4-6-24(20)31)32(36,33(37,38)39)34(40,41)42/h4-7,17-19,26H,3,8-16H2,1-2H3,(H,45,46)
InChIKeyJSYKHBPCHDJROF-UHFFFAOYSA-N
XLogP7.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.71
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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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Frequently Asked Questions

What is the IUPAC name of 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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-fluoro-3-propan-2-ylphenyl)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 122678517) is 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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-fluoro-3-propan-2-ylphenyl)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-fluoro-3-propan-2-ylphenyl)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 CC(C)c1cc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F.
What is the InChIKey of 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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 JSYKHBPCHDJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F8NO5S/c1-19(2)23-18-22(5-7-25(23)35)49(47,48)31-15-16-43(27(44)29-9-12-30(13-10-29,14-11-29)28(45)46)26(31)8-3-20-17-21(4-6-24(20)31)32(36,33(37,38)39)34(40,41)42/h4-7,17-19,26H,3,8-16H2,1-2H3,(H,45,46).
What are the key properties of 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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-fluoro-3-propan-2-ylphenyl)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 721.71 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(4-fluoro-3-propan-2-ylphenyl)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 122678517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).