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

C30H30F7NO5S — CID 155526989

IUPAC4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)C4CCC(C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIInChI=1S/C30H30F7NO5S/c1-17-3-2-4-22(15-17)44(42,43)27-13-14-38(25(39)18-5-7-19(8-6-18)26(40)41)24(27)12-9-20-16-21(10-11-23(20)27)28(31,29(32,33)34)30(35,36)37/h2-4,10-11,15-16,18-19,24H,5-9,12-14H2,1H3,(H,40,41)/t18?,19?,24-,27-/m1/s1
InChIKeyUCLOLQONKUCIPI-BIPNSPSSSA-N
MW649.63 g/mol
LogP6.39
Rot. Bonds5

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

4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 155526989) has the molecular formula C30H30F7NO5S and a molecular weight of 649.63 g/mol. Its IUPAC name is 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID155526989
Molecular FormulaC30H30F7NO5S
Molecular Weight649.63 g/mol
Exact Mass649.17
IUPAC Name4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)C4CCC(C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIInChI=1S/C30H30F7NO5S/c1-17-3-2-4-22(15-17)44(42,43)27-13-14-38(25(39)18-5-7-19(8-6-18)26(40)41)24(27)12-9-20-16-21(10-11-23(20)27)28(31,29(32,33)34)30(35,36)37/h2-4,10-11,15-16,18-19,24H,5-9,12-14H2,1H3,(H,40,41)/t18?,19?,24-,27-/m1/s1
InChIKeyUCLOLQONKUCIPI-BIPNSPSSSA-N
XLogP6.39
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid (CID 155526989) is 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid is Cc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)C4CCC(C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1.
What is the InChIKey of 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is UCLOLQONKUCIPI-BIPNSPSSSA-N. The full InChI is InChI=1S/C30H30F7NO5S/c1-17-3-2-4-22(15-17)44(42,43)27-13-14-38(25(39)18-5-7-19(8-6-18)26(40)41)24(27)12-9-20-16-21(10-11-23(20)27)28(31,29(32,33)34)30(35,36)37/h2-4,10-11,15-16,18-19,24H,5-9,12-14H2,1H3,(H,40,41)/t18?,19?,24-,27-/m1/s1.
What are the key properties of 4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?
4-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 649.63 g/mol, XLogP of 6.39, 5 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-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155526989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).