2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid

C18H17NO2S — CID 15725002

IUPAC2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid
SMILESCn1c(SC(C)(C(=O)O)c2ccccc2)cc2ccccc21
InChIInChI=1S/C18H17NO2S/c1-18(17(20)21,14-9-4-3-5-10-14)22-16-12-13-8-6-7-11-15(13)19(16)2/h3-12H,1-2H3,(H,20,21)
InChIKeyKCKXOZUUGSRNQQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.27
Rot. Bonds4

About 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid

2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid (PubChem CID 15725002) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid
PubChem CID15725002
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid
SMILESCn1c(SC(C)(C(=O)O)c2ccccc2)cc2ccccc21
InChIInChI=1S/C18H17NO2S/c1-18(17(20)21,14-9-4-3-5-10-14)22-16-12-13-8-6-7-11-15(13)19(16)2/h3-12H,1-2H3,(H,20,21)
InChIKeyKCKXOZUUGSRNQQ-UHFFFAOYSA-N
XLogP4.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid (CID 15725002) is 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid is Cn1c(SC(C)(C(=O)O)c2ccccc2)cc2ccccc21.
What is the InChIKey of 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is KCKXOZUUGSRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-18(17(20)21,14-9-4-3-5-10-14)22-16-12-13-8-6-7-11-15(13)19(16)2/h3-12H,1-2H3,(H,20,21).
What are the key properties of 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid?
2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 311.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-2-yl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 15725002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).