(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione

C23H18F3NO4S — CID 177426381

IUPAC(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione
SMILESC=C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(c3ccc(C(F)(F)F)cc3)C=CC(=O)C[C@H]12
InChIInChI=1S/C23H18F3NO4S/c1-14-3-9-19(10-4-14)32(30,31)27-21(29)15(2)20-13-18(28)11-12-22(20,27)16-5-7-17(8-6-16)23(24,25)26/h3-12,20H,2,13H2,1H3/t20-,22+/m1/s1
InChIKeyHMRNYRNUCOIBJO-IRLDBZIGSA-N
MW461.46 g/mol
LogP4.14
Rot. Bonds3

About (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione

(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione (PubChem CID 177426381) has the molecular formula C23H18F3NO4S and a molecular weight of 461.46 g/mol. Its IUPAC name is (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione.

Molecular Properties

Compound Name(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione
PubChem CID177426381
Molecular FormulaC23H18F3NO4S
Molecular Weight461.46 g/mol
Exact Mass461.09
IUPAC Name(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione
SMILESC=C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(c3ccc(C(F)(F)F)cc3)C=CC(=O)C[C@H]12
InChIInChI=1S/C23H18F3NO4S/c1-14-3-9-19(10-4-14)32(30,31)27-21(29)15(2)20-13-18(28)11-12-22(20,27)16-5-7-17(8-6-16)23(24,25)26/h3-12,20H,2,13H2,1H3/t20-,22+/m1/s1
InChIKeyHMRNYRNUCOIBJO-IRLDBZIGSA-N
XLogP4.14
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione?
The IUPAC name of (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione (CID 177426381) is (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione.
What is the SMILES notation for (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione?
The canonical SMILES for (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione is C=C1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(c3ccc(C(F)(F)F)cc3)C=CC(=O)C[C@H]12.
What is the InChIKey of (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione?
The InChIKey is HMRNYRNUCOIBJO-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H18F3NO4S/c1-14-3-9-19(10-4-14)32(30,31)27-21(29)15(2)20-13-18(28)11-12-22(20,27)16-5-7-17(8-6-16)23(24,25)26/h3-12,20H,2,13H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione?
(3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione has a molecular weight of 461.46 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-methylidene-1-(4-methylphenyl)sulfonyl-7a-[4-(trifluoromethyl)phenyl]-3a,4-dihydroindole-2,5-dione is sourced from PubChem (CID 177426381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).