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

C29H22ClF8NO4S — CID 122678758

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]indol-3-yl]methyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1Cl
InChIInChI=1S/C29H22ClF8NO4S/c30-23-13-16(1-8-21(23)25(40)41)15-39-12-11-26(44(42,43)20-6-4-19(31)5-7-20)22-9-3-18(14-17(22)2-10-24(26)39)27(32,28(33,34)35)29(36,37)38/h1,3-9,13-14,24H,2,10-12,15H2,(H,40,41)/t24-,26-/m1/s1
InChIKeyFJYXVQNSINUYKK-AOYPEHQESA-N
MW668.00 g/mol
LogP7.36
Rot. Bonds6

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]indol-3-yl]methyl]-2-chlorobenzoic 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]indol-3-yl]methyl]-2-chlorobenzoic acid (PubChem CID 122678758) has the molecular formula C29H22ClF8NO4S and a molecular weight of 668.00 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]indol-3-yl]methyl]-2-chlorobenzoic 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]indol-3-yl]methyl]-2-chlorobenzoic acid
PubChem CID122678758
Molecular FormulaC29H22ClF8NO4S
Molecular Weight668.00 g/mol
Exact Mass667.08
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]indol-3-yl]methyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1Cl
InChIInChI=1S/C29H22ClF8NO4S/c30-23-13-16(1-8-21(23)25(40)41)15-39-12-11-26(44(42,43)20-6-4-19(31)5-7-20)22-9-3-18(14-17(22)2-10-24(26)39)27(32,28(33,34)35)29(36,37)38/h1,3-9,13-14,24H,2,10-12,15H2,(H,40,41)/t24-,26-/m1/s1
InChIKeyFJYXVQNSINUYKK-AOYPEHQESA-N
XLogP7.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.00
LogP ≤ 57.36
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]indol-3-yl]methyl]-2-chlorobenzoic acid with MolForge

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Related Compounds

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
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
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
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
(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 138592499
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
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 139368393
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
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
[(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
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
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]-2-pyrimidin-5-ylethanone
CID 122678845

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]indol-3-yl]methyl]-2-chlorobenzoic 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]indol-3-yl]methyl]-2-chlorobenzoic acid (CID 122678758) 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]indol-3-yl]methyl]-2-chlorobenzoic 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]indol-3-yl]methyl]-2-chlorobenzoic 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]indol-3-yl]methyl]-2-chlorobenzoic acid is O=C(O)c1ccc(CN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1Cl.
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]indol-3-yl]methyl]-2-chlorobenzoic acid?
The InChIKey is FJYXVQNSINUYKK-AOYPEHQESA-N. The full InChI is InChI=1S/C29H22ClF8NO4S/c30-23-13-16(1-8-21(23)25(40)41)15-39-12-11-26(44(42,43)20-6-4-19(31)5-7-20)22-9-3-18(14-17(22)2-10-24(26)39)27(32,28(33,34)35)29(36,37)38/h1,3-9,13-14,24H,2,10-12,15H2,(H,40,41)/t24-,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]indol-3-yl]methyl]-2-chlorobenzoic 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]indol-3-yl]methyl]-2-chlorobenzoic acid has a molecular weight of 668.00 g/mol, XLogP of 7.36, 6 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]indol-3-yl]methyl]-2-chlorobenzoic acid is sourced from PubChem (CID 122678758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).