(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid

C22H15F8NO5S — CID 122669168

IUPAC(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
SMILESO=C(O)N1C(=O)C[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H15F8NO5S/c23-13-3-5-14(6-4-13)37(35,36)19-10-17(32)31(18(33)34)16(19)8-1-11-9-12(2-7-15(11)19)20(24,21(25,26)27)22(28,29)30/h2-7,9,16H,1,8,10H2,(H,33,34)/t16-,19-/m1/s1
InChIKeyWVKNMLBWWRKTCL-VQIMIIECSA-N
MW557.42 g/mol
LogP5.01
Rot. Bonds3

About (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid (PubChem CID 122669168) has the molecular formula C22H15F8NO5S and a molecular weight of 557.42 g/mol. Its IUPAC name is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
PubChem CID122669168
Molecular FormulaC22H15F8NO5S
Molecular Weight557.42 g/mol
Exact Mass557.05
IUPAC Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
SMILESO=C(O)N1C(=O)C[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H15F8NO5S/c23-13-3-5-14(6-4-13)37(35,36)19-10-17(32)31(18(33)34)16(19)8-1-11-9-12(2-7-15(11)19)20(24,21(25,26)27)22(28,29)30/h2-7,9,16H,1,8,10H2,(H,33,34)/t16-,19-/m1/s1
InChIKeyWVKNMLBWWRKTCL-VQIMIIECSA-N
XLogP5.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate
CID 122669072
2-[(3aS,9bS)-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]acetic acid
CID 138592494
1-[(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]prop-2-yn-1-one
CID 122678520
1-[(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]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
5-[[(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]methyl]benzene-1,3-dicarboxylic acid
CID 166668721
tert-butyl (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-carboxylate
CID 122669223
[(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
[(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-fluorooxan-4-yl)methanone
CID 122669095
(2S)-1-[2-[(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]-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 122678884
4-[(3aS,9bS)-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]benzenesulfonamide
CID 139386960
[(3aS,9bS)-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-fluoro-1-imino-1-oxothian-4-yl)methanone
CID 139365452
[(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

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid?
The IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid (CID 122669168) is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid?
The canonical SMILES for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid is O=C(O)N1C(=O)C[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid?
The InChIKey is WVKNMLBWWRKTCL-VQIMIIECSA-N. The full InChI is InChI=1S/C22H15F8NO5S/c23-13-3-5-14(6-4-13)37(35,36)19-10-17(32)31(18(33)34)16(19)8-1-11-9-12(2-7-15(11)19)20(24,21(25,26)27)22(28,29)30/h2-7,9,16H,1,8,10H2,(H,33,34)/t16-,19-/m1/s1.
What are the key properties of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid?
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid has a molecular weight of 557.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid is sourced from PubChem (CID 122669168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).