3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid

C17H15NO2S — CID 626785

IUPAC3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C17H15NO2S/c19-16(20)11-10-15-17(21-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-15/h1-9,18H,10-11H2,(H,19,20)
InChIKeyOOUCSMAWBDNISE-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.34
Rot. Bonds5

About 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid

3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid (PubChem CID 626785) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid
PubChem CID626785
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C17H15NO2S/c19-16(20)11-10-15-17(21-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-15/h1-9,18H,10-11H2,(H,19,20)
InChIKeyOOUCSMAWBDNISE-UHFFFAOYSA-N
XLogP4.34
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid?
The IUPAC name of 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid (CID 626785) is 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid is O=C(O)CCc1[nH]c2ccccc2c1Sc1ccccc1.
What is the InChIKey of 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid?
The InChIKey is OOUCSMAWBDNISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-16(20)11-10-15-17(21-12-6-2-1-3-7-12)13-8-4-5-9-14(13)18-15/h1-9,18H,10-11H2,(H,19,20).
What are the key properties of 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid?
3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 626785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).