methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate

C18H17NO2S — CID 674282

IUPACmethyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-21-17(20)12-11-16-18(22-13-7-3-2-4-8-13)14-9-5-6-10-15(14)19-16/h2-10,19H,11-12H2,1H3
InChIKeyLZSQQWLNWAMWTO-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.42
Rot. Bonds5

About methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate

methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate (PubChem CID 674282) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate
PubChem CID674282
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Namemethyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-21-17(20)12-11-16-18(22-13-7-3-2-4-8-13)14-9-5-6-10-15(14)19-16/h2-10,19H,11-12H2,1H3
InChIKeyLZSQQWLNWAMWTO-UHFFFAOYSA-N
XLogP4.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate?
The IUPAC name of methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate (CID 674282) is methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate?
The canonical SMILES for methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate is COC(=O)CCc1[nH]c2ccccc2c1Sc1ccccc1.
What is the InChIKey of methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate?
The InChIKey is LZSQQWLNWAMWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-21-17(20)12-11-16-18(22-13-7-3-2-4-8-13)14-9-5-6-10-15(14)19-16/h2-10,19H,11-12H2,1H3.
What are the key properties of methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate?
methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate has a molecular weight of 311.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylsulfanyl-1H-indol-2-yl)propanoate is sourced from PubChem (CID 674282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).