(1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid

C32H32F8INO5S — CID 139387198

IUPAC(1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@@](CCI)(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)CC[C@H]1C(=O)O
InChIInChI=1S/C32H32F8INO5S/c1-18-17-28(12-14-41,11-10-23(18)26(43)44)27(45)42-15-13-29(48(46,47)22-6-4-21(33)5-7-22)24-8-3-20(16-19(24)2-9-25(29)42)30(34,31(35,36)37)32(38,39)40/h3-8,16,18,23,25H,2,9-15,17H2,1H3,(H,43,44)/t18-,23+,25-,28+,29-/m0/s1
InChIKeyKTXPKTJGCDBYFN-YXHXMLSHSA-N
MW821.56 g/mol
LogP7.66
Rot. Bonds7

About (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid

(1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 139387198) has the molecular formula C32H32F8INO5S and a molecular weight of 821.56 g/mol. Its IUPAC name is (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid
PubChem CID139387198
Molecular FormulaC32H32F8INO5S
Molecular Weight821.56 g/mol
Exact Mass821.09
IUPAC Name(1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@@](CCI)(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)CC[C@H]1C(=O)O
InChIInChI=1S/C32H32F8INO5S/c1-18-17-28(12-14-41,11-10-23(18)26(43)44)27(45)42-15-13-29(48(46,47)22-6-4-21(33)5-7-22)24-8-3-20(16-19(24)2-9-25(29)42)30(34,31(35,36)37)32(38,39)40/h3-8,16,18,23,25H,2,9-15,17H2,1H3,(H,43,44)/t18-,23+,25-,28+,29-/m0/s1
InChIKeyKTXPKTJGCDBYFN-YXHXMLSHSA-N
XLogP7.66
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.56
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(3R,4R)-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]-3-methylcyclohexane-1-carboxylic acid
CID 122669236
(1S,3S,4S)-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]-3-methylcyclohexane-1-carboxylic acid
CID 122678852
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
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
[(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
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
[(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
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
[(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
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-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 122678615
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
2-[(2S)-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-methylpiperazin-1-yl]acetic acid
CID 122669154

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid (CID 139387198) is (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid is C[C@H]1C[C@@](CCI)(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)CC[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is KTXPKTJGCDBYFN-YXHXMLSHSA-N. The full InChI is InChI=1S/C32H32F8INO5S/c1-18-17-28(12-14-41,11-10-23(18)26(43)44)27(45)42-15-13-29(48(46,47)22-6-4-21(33)5-7-22)24-8-3-20(16-19(24)2-9-25(29)42)30(34,31(35,36)37)32(38,39)40/h3-8,16,18,23,25H,2,9-15,17H2,1H3,(H,43,44)/t18-,23+,25-,28+,29-/m0/s1.
What are the key properties of (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid?
(1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 821.56 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-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]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 139387198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).