2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid

C17H15NO2S — CID 626746

IUPAC2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid
SMILESCn1c(CC(=O)O)c(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C17H15NO2S/c1-18-14-10-6-5-9-13(14)17(15(18)11-16(19)20)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyBOALVBYVTVEEQS-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.96
Rot. Bonds4

About 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid

2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid (PubChem CID 626746) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid
PubChem CID626746
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid
SMILESCn1c(CC(=O)O)c(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C17H15NO2S/c1-18-14-10-6-5-9-13(14)17(15(18)11-16(19)20)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyBOALVBYVTVEEQS-UHFFFAOYSA-N
XLogP3.96
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(Phenylsulfanyl)-1H-indol-2-yl]propanoic acid
CID 626785
Ethyl 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
CID 629758
Ethyl 2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetate
CID 630907
(1,5-Dimethyl-3-phenylsulfanyl-1H-indol-2-yl)-acetic acid
CID 2043769
3-(6-Chloro-1,2-dimethyl-1H-indol-3-ylsulfanyl)-benzoic acid
CID 56840629
2-[2-Methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid
CID 57740764
(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 13409295
9H-Carbazole-3,6-diacetic acid, 9-methyl-
CID 872314
2-[6-(Carboxymethyl)-9-ethyl-3-carbazolyl]acetic acid
CID 872330
2-[1-Methyl-2-phenyl-3-(2-phenylethyl)indol-5-yl]acetic acid
CID 44341140
2-(1-Methyl-1H-indol-2-yl)acetic acid
CID 825960
3-(1-Allyl-3-tert-butylsulfanyl-5-isopropyl-1H-indol-2-yl)-2,2-dimethyl-propionic acid
CID 44389542

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid?
The IUPAC name of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid (CID 626746) is 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid is Cn1c(CC(=O)O)c(Sc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid?
The InChIKey is BOALVBYVTVEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-18-14-10-6-5-9-13(14)17(15(18)11-16(19)20)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid?
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid has a molecular weight of 297.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-phenylsulfanylindol-2-yl)acetic acid is sourced from PubChem (CID 626746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).