(1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid

C30H30F7NO5S — CID 162650911

IUPAC(1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C30H30F7NO5S/c1-17-15-19(26(40)41)7-10-22(17)25(39)38-14-13-27(44(42,43)21-5-3-2-4-6-21)23-11-9-20(16-18(23)8-12-24(27)38)28(31,29(32,33)34)30(35,36)37/h2-6,9,11,16-17,19,22,24H,7-8,10,12-15H2,1H3,(H,40,41)/t17-,19+,22+,24+,27+/m0/s1
InChIKeyCIJFIKUNBLKXEZ-ZWCZCVMMSA-N
MW649.63 g/mol
LogP6.33
Rot. Bonds5

About (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid

(1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 162650911) has the molecular formula C30H30F7NO5S and a molecular weight of 649.63 g/mol. Its IUPAC name is (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid
PubChem CID162650911
Molecular FormulaC30H30F7NO5S
Molecular Weight649.63 g/mol
Exact Mass649.17
IUPAC Name(1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C30H30F7NO5S/c1-17-15-19(26(40)41)7-10-22(17)25(39)38-14-13-27(44(42,43)21-5-3-2-4-6-21)23-11-9-20(16-18(23)8-12-24(27)38)28(31,29(32,33)34)30(35,36)37/h2-6,9,11,16-17,19,22,24H,7-8,10,12-15H2,1H3,(H,40,41)/t17-,19+,22+,24+,27+/m0/s1
InChIKeyCIJFIKUNBLKXEZ-ZWCZCVMMSA-N
XLogP6.33
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 ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid (CID 162650911) is (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid is C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is CIJFIKUNBLKXEZ-ZWCZCVMMSA-N. The full InChI is InChI=1S/C30H30F7NO5S/c1-17-15-19(26(40)41)7-10-22(17)25(39)38-14-13-27(44(42,43)21-5-3-2-4-6-21)23-11-9-20(16-18(23)8-12-24(27)38)28(31,29(32,33)34)30(35,36)37/h2-6,9,11,16-17,19,22,24H,7-8,10,12-15H2,1H3,(H,40,41)/t17-,19+,22+,24+,27+/m0/s1.
What are the key properties of (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid?
(1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 649.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-4-[(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]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 162650911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).