2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

C22H22ClFINO4S — CID 122680613

IUPAC2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(I)OC(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(Cl)cc3CCC12
InChIInChI=1S/C22H22ClFINO4S/c1-21(2,25)30-20(27)26-11-10-22(31(28,29)17-5-3-4-16(24)13-17)18-8-7-15(23)12-14(18)6-9-19(22)26/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3
InChIKeyKVSUERQYSGLWIL-UHFFFAOYSA-N
MW577.84 g/mol
LogP5.48
Rot. Bonds3

About 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 122680613) has the molecular formula C22H22ClFINO4S and a molecular weight of 577.84 g/mol. Its IUPAC name is 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

Compound Name2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
PubChem CID122680613
Molecular FormulaC22H22ClFINO4S
Molecular Weight577.84 g/mol
Exact Mass577.00
IUPAC Name2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(I)OC(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(Cl)cc3CCC12
InChIInChI=1S/C22H22ClFINO4S/c1-21(2,25)30-20(27)26-11-10-22(31(28,29)17-5-3-4-16(24)13-17)18-8-7-15(23)12-14(18)6-9-19(22)26/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3
InChIKeyKVSUERQYSGLWIL-UHFFFAOYSA-N
XLogP5.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone
CID 122675974
tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 155307853
tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669053
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
cis-(3S,4R)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexan-1-one
CID 122669171
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 155288123
[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,2S)-4-hydroxy-2-methylcyclohexyl]methanone
CID 122669087
(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid
CID 122669254
4-[9b-(3-chlorophenyl)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 122678707
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]pyrrolidin-2-one
CID 155307950
methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
CID 122669182
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

Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The IUPAC name of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 122680613) is 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.
What is the SMILES notation for 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The canonical SMILES for 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is CC(C)(I)OC(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(Cl)cc3CCC12.
What is the InChIKey of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The InChIKey is KVSUERQYSGLWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFINO4S/c1-21(2,25)30-20(27)26-11-10-22(31(28,29)17-5-3-4-16(24)13-17)18-8-7-15(23)12-14(18)6-9-19(22)26/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3.
What are the key properties of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate has a molecular weight of 577.84 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 122680613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).