5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole

C29H22N2S — CID 53301427

IUPAC5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole
SMILESCn1c(-c2ccccc2)c(Sc2ccccc2)c2cc(-c3ccc4[nH]ccc4c3)ccc21
InChIInChI=1S/C29H22N2S/c1-31-27-15-13-22(21-12-14-26-23(18-21)16-17-30-26)19-25(27)29(32-24-10-6-3-7-11-24)28(31)20-8-4-2-5-9-20/h2-19,30H,1H3
InChIKeyZTMZCBLMXOEWIL-UHFFFAOYSA-N
MW430.58 g/mol
LogP8.14
Rot. Bonds4

About 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole

5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole (PubChem CID 53301427) has the molecular formula C29H22N2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole
PubChem CID53301427
Molecular FormulaC29H22N2S
Molecular Weight430.58 g/mol
Exact Mass430.15
IUPAC Name5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole
SMILESCn1c(-c2ccccc2)c(Sc2ccccc2)c2cc(-c3ccc4[nH]ccc4c3)ccc21
InChIInChI=1S/C29H22N2S/c1-31-27-15-13-22(21-12-14-26-23(18-21)16-17-30-26)19-25(27)29(32-24-10-6-3-7-11-24)28(31)20-8-4-2-5-9-20/h2-19,30H,1H3
InChIKeyZTMZCBLMXOEWIL-UHFFFAOYSA-N
XLogP8.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole?
The IUPAC name of 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole (CID 53301427) is 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole.
What is the SMILES notation for 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole?
The canonical SMILES for 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole is Cn1c(-c2ccccc2)c(Sc2ccccc2)c2cc(-c3ccc4[nH]ccc4c3)ccc21.
What is the InChIKey of 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole?
The InChIKey is ZTMZCBLMXOEWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2S/c1-31-27-15-13-22(21-12-14-26-23(18-21)16-17-30-26)19-25(27)29(32-24-10-6-3-7-11-24)28(31)20-8-4-2-5-9-20/h2-19,30H,1H3.
What are the key properties of 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole?
5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole has a molecular weight of 430.58 g/mol, XLogP of 8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-yl)-1-methyl-2-phenyl-3-phenylsulfanylindole is sourced from PubChem (CID 53301427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).