2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole

C18H18F3NO2S — CID 145222406

IUPAC2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole
SMILESC=C/C=C(\C=C/C)S(=O)(=O)n1c(CC)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H18F3NO2S/c1-4-7-16(8-5-2)25(23,24)22-15(6-3)12-13-11-14(18(19,20)21)9-10-17(13)22/h4-5,7-12H,1,6H2,2-3H3/b8-5-,16-7+
InChIKeyPYOBQSYBRIEVOF-JPRZYDMISA-N
MW369.41 g/mol
LogP5.05
Rot. Bonds5

About 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole

2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole (PubChem CID 145222406) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole
PubChem CID145222406
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole
SMILESC=C/C=C(\C=C/C)S(=O)(=O)n1c(CC)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H18F3NO2S/c1-4-7-16(8-5-2)25(23,24)22-15(6-3)12-13-11-14(18(19,20)21)9-10-17(13)22/h4-5,7-12H,1,6H2,2-3H3/b8-5-,16-7+
InChIKeyPYOBQSYBRIEVOF-JPRZYDMISA-N
XLogP5.05
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole?
The IUPAC name of 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole (CID 145222406) is 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole.
What is the SMILES notation for 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole?
The canonical SMILES for 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole is C=C/C=C(\C=C/C)S(=O)(=O)n1c(CC)cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole?
The InChIKey is PYOBQSYBRIEVOF-JPRZYDMISA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-4-7-16(8-5-2)25(23,24)22-15(6-3)12-13-11-14(18(19,20)21)9-10-17(13)22/h4-5,7-12H,1,6H2,2-3H3/b8-5-,16-7+.
What are the key properties of 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole?
2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole has a molecular weight of 369.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfonyl-5-(trifluoromethyl)indole is sourced from PubChem (CID 145222406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).