4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

C30H29ClF7NO5S — CID 122678587

IUPAC4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl
InChIInChI=1S/C30H29ClF7NO5S/c1-16-2-9-21(15-23(16)31)45(43,44)27-12-13-39(25(40)17-3-5-18(6-4-17)26(41)42)24(27)11-7-19-14-20(8-10-22(19)27)28(32,29(33,34)35)30(36,37)38/h2,8-10,14-15,17-18,24H,3-7,11-13H2,1H3,(H,41,42)
InChIKeyDRMBQFRPYKUROH-UHFFFAOYSA-N
MW684.07 g/mol
LogP7.05
Rot. Bonds5

About 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122678587) has the molecular formula C30H29ClF7NO5S and a molecular weight of 684.07 g/mol. Its IUPAC name is 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID122678587
Molecular FormulaC30H29ClF7NO5S
Molecular Weight684.07 g/mol
Exact Mass683.13
IUPAC Name4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl
InChIInChI=1S/C30H29ClF7NO5S/c1-16-2-9-21(15-23(16)31)45(43,44)27-12-13-39(25(40)17-3-5-18(6-4-17)26(41)42)24(27)11-7-19-14-20(8-10-22(19)27)28(32,29(33,34)35)30(36,37)38/h2,8-10,14-15,17-18,24H,3-7,11-13H2,1H3,(H,41,42)
InChIKeyDRMBQFRPYKUROH-UHFFFAOYSA-N
XLogP7.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.07
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylcyclohexyl)methanone
CID 145184061
4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678674
4-[9b-[4-(furan-3-yl)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 149347825
4-[10b-(benzenesulfonyl)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline-4-carbonyl]cyclohexane-1-carboxylic acid
CID 122678875
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214
[9b-(3,4-dimethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(7-hydroxyspiro[3.5]nonan-2-yl)methanone
CID 162597503
[(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
[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
CID 145184176
[(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
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 145184112
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
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

Frequently Asked Questions

What is the IUPAC name of 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122678587) is 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl.
What is the InChIKey of 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is DRMBQFRPYKUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF7NO5S/c1-16-2-9-21(15-23(16)31)45(43,44)27-12-13-39(25(40)17-3-5-18(6-4-17)26(41)42)24(27)11-7-19-14-20(8-10-22(19)27)28(32,29(33,34)35)30(36,37)38/h2,8-10,14-15,17-18,24H,3-7,11-13H2,1H3,(H,41,42).
What are the key properties of 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 684.07 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).