4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid

C29H20F9NO5S — CID 122669083

IUPAC4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1F
InChIInChI=1S/C29H20F9NO5S/c30-18-4-6-19(7-5-18)45(43,44)26-11-12-39(24(40)16-1-8-20(25(41)42)22(31)14-16)23(26)10-2-15-13-17(3-9-21(15)26)27(32,28(33,34)35)29(36,37)38/h1,3-9,13-14,23H,2,10-12H2,(H,41,42)/t23-,26-/m1/s1
InChIKeyXIACOCZEICGICV-ZEQKJWHPSA-N
MW665.53 g/mol
LogP6.48
Rot. Bonds5

About 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid

4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid (PubChem CID 122669083) has the molecular formula C29H20F9NO5S and a molecular weight of 665.53 g/mol. Its IUPAC name is 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid
PubChem CID122669083
Molecular FormulaC29H20F9NO5S
Molecular Weight665.53 g/mol
Exact Mass665.09
IUPAC Name4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1F
InChIInChI=1S/C29H20F9NO5S/c30-18-4-6-19(7-5-18)45(43,44)26-11-12-39(24(40)16-1-8-20(25(41)42)22(31)14-16)23(26)10-2-15-13-17(3-9-21(15)26)27(32,28(33,34)35)29(36,37)38/h1,3-9,13-14,23H,2,10-12H2,(H,41,42)/t23-,26-/m1/s1
InChIKeyXIACOCZEICGICV-ZEQKJWHPSA-N
XLogP6.48
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

Bms-986251
CID 132123624
trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122669106
trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 154585564
US10273259, Example 845
CID 122669054
US10273259, Example 66
CID 122669103
(1S,4s)-4-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid and (1S,4s)-1-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid
CID 122669173
US10273259, Example 12
CID 122678563
US10273259, Example 68
CID 122678779
US10273259, Example 49
CID 122678983
CID 146257125
CID 146257125
4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 148034311
4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 155526989

Frequently Asked Questions

What is the IUPAC name of 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid (CID 122669083) is 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid is O=C(O)c1ccc(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1F.
What is the InChIKey of 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid?
The InChIKey is XIACOCZEICGICV-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H20F9NO5S/c30-18-4-6-19(7-5-18)45(43,44)26-11-12-39(24(40)16-1-8-20(25(41)42)22(31)14-16)23(26)10-2-15-13-17(3-9-21(15)26)27(32,28(33,34)35)29(36,37)38/h1,3-9,13-14,23H,2,10-12H2,(H,41,42)/t23-,26-/m1/s1.
What are the key properties of 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid?
4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid has a molecular weight of 665.53 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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]indole-3-carbonyl]-2-fluorobenzoic acid is sourced from PubChem (CID 122669083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).