4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid

C29H22ClF7INO4S — CID 122680825

IUPAC4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@@]3(S(=O)(=O)c4ccc(I)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)c(Cl)c1
InChIInChI=1S/C29H22ClF7INO4S/c30-23-14-17(25(40)41)1-2-18(23)15-39-12-11-26(44(42,43)21-7-5-20(38)6-8-21)22-9-4-19(13-16(22)3-10-24(26)39)27(31,28(32,33)34)29(35,36)37/h1-2,4-9,13-14,24H,3,10-12,15H2,(H,40,41)/t24-,26-/m1/s1
InChIKeyOXNMTKRGIFVKCM-AOYPEHQESA-N
MW775.91 g/mol
LogP7.82
Rot. Bonds6

About 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid

4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid (PubChem CID 122680825) has the molecular formula C29H22ClF7INO4S and a molecular weight of 775.91 g/mol. Its IUPAC name is 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid
PubChem CID122680825
Molecular FormulaC29H22ClF7INO4S
Molecular Weight775.91 g/mol
Exact Mass774.99
IUPAC Name4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@@]3(S(=O)(=O)c4ccc(I)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)c(Cl)c1
InChIInChI=1S/C29H22ClF7INO4S/c30-23-14-17(25(40)41)1-2-18(23)15-39-12-11-26(44(42,43)21-7-5-20(38)6-8-21)22-9-4-19(13-16(22)3-10-24(26)39)27(31,28(32,33)34)29(35,36)37/h1-2,4-9,13-14,24H,3,10-12,15H2,(H,40,41)/t24-,26-/m1/s1
InChIKeyOXNMTKRGIFVKCM-AOYPEHQESA-N
XLogP7.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[(2S,6S)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]methyl]benzoic acid
CID 138592501
3-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]propanamide
CID 122680822
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
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]indol-3-yl]methyl]-2-chlorobenzoic acid
CID 122678758
2-[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-chlorophenyl]acetic acid
CID 138592514
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)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 122680770
(2S)-1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-hydroxy-2-iodopropan-1-one
CID 122680795
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclobutylmethanone
CID 122680727
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122680703
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone
CID 122680857
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone
CID 122680854

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid (CID 122680825) is 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid is O=C(O)c1ccc(CN2CC[C@@]3(S(=O)(=O)c4ccc(I)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)c(Cl)c1.
What is the InChIKey of 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid?
The InChIKey is OXNMTKRGIFVKCM-AOYPEHQESA-N. The full InChI is InChI=1S/C29H22ClF7INO4S/c30-23-14-17(25(40)41)1-2-18(23)15-39-12-11-26(44(42,43)21-7-5-20(38)6-8-21)22-9-4-19(13-16(22)3-10-24(26)39)27(31,28(32,33)34)29(35,36)37/h1-2,4-9,13-14,24H,3,10-12,15H2,(H,40,41)/t24-,26-/m1/s1.
What are the key properties of 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid?
4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid has a molecular weight of 775.91 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 122680825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).