3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid

C28H21NO2S — CID 53247262

IUPAC3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1
InChIInChI=1S/C28H21NO2S/c30-28(31)22-10-5-12-24(18-22)32-19-20-7-4-11-23(17-20)29-16-15-26-25(13-6-14-27(26)29)21-8-2-1-3-9-21/h1-18H,19H2,(H,30,31)
InChIKeyXMNCCQCWYNLKNQ-UHFFFAOYSA-N
MW435.55 g/mol
LogP7.29
Rot. Bonds6

About 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid

3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid (PubChem CID 53247262) has the molecular formula C28H21NO2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid
PubChem CID53247262
Molecular FormulaC28H21NO2S
Molecular Weight435.55 g/mol
Exact Mass435.13
IUPAC Name3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1
InChIInChI=1S/C28H21NO2S/c30-28(31)22-10-5-12-24(18-22)32-19-20-7-4-11-23(17-20)29-16-15-26-25(13-6-14-27(26)29)21-8-2-1-3-9-21/h1-18H,19H2,(H,30,31)
InChIKeyXMNCCQCWYNLKNQ-UHFFFAOYSA-N
XLogP7.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid (CID 53247262) is 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid is O=C(O)c1cccc(SCc2cccc(-n3ccc4c(-c5ccccc5)cccc43)c2)c1.
What is the InChIKey of 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid?
The InChIKey is XMNCCQCWYNLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2S/c30-28(31)22-10-5-12-24(18-22)32-19-20-7-4-11-23(17-20)29-16-15-26-25(13-6-14-27(26)29)21-8-2-1-3-9-21/h1-18H,19H2,(H,30,31).
What are the key properties of 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid?
3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid has a molecular weight of 435.55 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-phenylindol-1-yl)phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 53247262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).