1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole

C27H25NS — CID 142288647

IUPAC1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole
SMILESC=Cc1c(/C=C\C(C)C)n(C2=CCC3C(=C2)Sc2ccccc23)c2ccccc12
InChIInChI=1S/C27H25NS/c1-4-20-21-9-5-7-11-24(21)28(25(20)16-13-18(2)3)19-14-15-23-22-10-6-8-12-26(22)29-27(23)17-19/h4-14,16-18,23H,1,15H2,2-3H3/b16-13-
InChIKeyJVDUFIYYTYOQMF-SSZFMOIBSA-N
MW395.57 g/mol
LogP7.97
Rot. Bonds4

About 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole

1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole (PubChem CID 142288647) has the molecular formula C27H25NS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole.

Molecular Properties

Compound Name1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole
PubChem CID142288647
Molecular FormulaC27H25NS
Molecular Weight395.57 g/mol
Exact Mass395.17
IUPAC Name1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole
SMILESC=Cc1c(/C=C\C(C)C)n(C2=CCC3C(=C2)Sc2ccccc23)c2ccccc12
InChIInChI=1S/C27H25NS/c1-4-20-21-9-5-7-11-24(21)28(25(20)16-13-18(2)3)19-14-15-23-22-10-6-8-12-26(22)29-27(23)17-19/h4-14,16-18,23H,1,15H2,2-3H3/b16-13-
InChIKeyJVDUFIYYTYOQMF-SSZFMOIBSA-N
XLogP7.97
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole?
The IUPAC name of 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole (CID 142288647) is 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole.
What is the SMILES notation for 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole?
The canonical SMILES for 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole is C=Cc1c(/C=C\C(C)C)n(C2=CCC3C(=C2)Sc2ccccc23)c2ccccc12.
What is the InChIKey of 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole?
The InChIKey is JVDUFIYYTYOQMF-SSZFMOIBSA-N. The full InChI is InChI=1S/C27H25NS/c1-4-20-21-9-5-7-11-24(21)28(25(20)16-13-18(2)3)19-14-15-23-22-10-6-8-12-26(22)29-27(23)17-19/h4-14,16-18,23H,1,15H2,2-3H3/b16-13-.
What are the key properties of 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole?
1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole has a molecular weight of 395.57 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9b-dihydrodibenzothiophen-3-yl)-3-ethenyl-2-[(Z)-3-methylbut-1-enyl]indole is sourced from PubChem (CID 142288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).