3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole

C25H19FN2S — CID 72735202

IUPAC3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole
SMILESFc1cccc2c1SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H19FN2S/c26-21-9-5-8-18-24(21)29-13-12-25(18,19-14-27-22-10-3-1-6-16(19)22)20-15-28-23-11-4-2-7-17(20)23/h1-11,14-15,27-28H,12-13H2
InChIKeyXZFKZUGVDRLERU-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.62
Rot. Bonds2

About 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole

3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole (PubChem CID 72735202) has the molecular formula C25H19FN2S and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole
PubChem CID72735202
Molecular FormulaC25H19FN2S
Molecular Weight398.51 g/mol
Exact Mass398.13
IUPAC Name3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole
SMILESFc1cccc2c1SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H19FN2S/c26-21-9-5-8-18-24(21)29-13-12-25(18,19-14-27-22-10-3-1-6-16(19)22)20-15-28-23-11-4-2-7-17(20)23/h1-11,14-15,27-28H,12-13H2
InChIKeyXZFKZUGVDRLERU-UHFFFAOYSA-N
XLogP6.62
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole?
The IUPAC name of 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole (CID 72735202) is 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole.
What is the SMILES notation for 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole?
The canonical SMILES for 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole is Fc1cccc2c1SCCC2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole?
The InChIKey is XZFKZUGVDRLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2S/c26-21-9-5-8-18-24(21)29-13-12-25(18,19-14-27-22-10-3-1-6-16(19)22)20-15-28-23-11-4-2-7-17(20)23/h1-11,14-15,27-28H,12-13H2.
What are the key properties of 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole?
3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole has a molecular weight of 398.51 g/mol, XLogP of 6.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-4-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-yl]-1H-indole is sourced from PubChem (CID 72735202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).