1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole

C34H23F2NS — CID 177127776

IUPAC1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole
SMILESC=CC1C(/C=C/c2ccc3c(c2)-c2cccc4cccc(c24)S3)c2ccccc2N1c1cc(F)cc(F)c1
InChIInChI=1S/C34H23F2NS/c1-2-30-27(26-9-3-4-11-31(26)37(30)25-19-23(35)18-24(36)20-25)15-13-21-14-16-32-29(17-21)28-10-5-7-22-8-6-12-33(38-32)34(22)28/h2-20,27,30H,1H2/b15-13+
InChIKeyLKVMMRGVGOHURL-FYWRMAATSA-N
MW515.63 g/mol
LogP9.75
Rot. Bonds4

About 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole

1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole (PubChem CID 177127776) has the molecular formula C34H23F2NS and a molecular weight of 515.63 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole
PubChem CID177127776
Molecular FormulaC34H23F2NS
Molecular Weight515.63 g/mol
Exact Mass515.15
IUPAC Name1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole
SMILESC=CC1C(/C=C/c2ccc3c(c2)-c2cccc4cccc(c24)S3)c2ccccc2N1c1cc(F)cc(F)c1
InChIInChI=1S/C34H23F2NS/c1-2-30-27(26-9-3-4-11-31(26)37(30)25-19-23(35)18-24(36)20-25)15-13-21-14-16-32-29(17-21)28-10-5-7-22-8-6-12-33(38-32)34(22)28/h2-20,27,30H,1H2/b15-13+
InChIKeyLKVMMRGVGOHURL-FYWRMAATSA-N
XLogP9.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole?
The IUPAC name of 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole (CID 177127776) is 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole is C=CC1C(/C=C/c2ccc3c(c2)-c2cccc4cccc(c24)S3)c2ccccc2N1c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole?
The InChIKey is LKVMMRGVGOHURL-FYWRMAATSA-N. The full InChI is InChI=1S/C34H23F2NS/c1-2-30-27(26-9-3-4-11-31(26)37(30)25-19-23(35)18-24(36)20-25)15-13-21-14-16-32-29(17-21)28-10-5-7-22-8-6-12-33(38-32)34(22)28/h2-20,27,30H,1H2/b15-13+.
What are the key properties of 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole?
1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole has a molecular weight of 515.63 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole is sourced from PubChem (CID 177127776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).