2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid

C17H15NO2S — CID 71364656

IUPAC2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H15NO2S/c1-11(17(19)20)21-16-13-9-5-6-10-14(13)18-15(16)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,19,20)
InChIKeyWHWVWOSKGTWQRR-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.40
Rot. Bonds4

About 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid

2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid (PubChem CID 71364656) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid
PubChem CID71364656
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid
SMILESCC(Sc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H15NO2S/c1-11(17(19)20)21-16-13-9-5-6-10-14(13)18-15(16)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,19,20)
InChIKeyWHWVWOSKGTWQRR-UHFFFAOYSA-N
XLogP4.40
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(2-phenyl-1H-indol-3-yl)propan-1-one
CID 43140038
2,2-diphenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 4079247
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
1-(4-chlorophenyl)-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
CID 43952839
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
3-benzylsulfanyl-2-phenyl-1H-indole
CID 10852837
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156517
3-fluoro-2-phenyl-1H-indole
CID 141242496
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid (CID 71364656) is 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid is CC(Sc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid?
The InChIKey is WHWVWOSKGTWQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11(17(19)20)21-16-13-9-5-6-10-14(13)18-15(16)12-7-3-2-4-8-12/h2-11,18H,1H3,(H,19,20).
What are the key properties of 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid?
2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1H-indol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 71364656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).