propyl 3-phenylsulfanyl-1H-indole-2-carboxylate

C18H17NO2S — CID 11500582

IUPACpropyl 3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-2-12-21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-11,19H,2,12H2,1H3
InChIKeyGNWBIIYOHNDJAT-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.89
Rot. Bonds5

About propyl 3-phenylsulfanyl-1H-indole-2-carboxylate

propyl 3-phenylsulfanyl-1H-indole-2-carboxylate (PubChem CID 11500582) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is propyl 3-phenylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-phenylsulfanyl-1H-indole-2-carboxylate
PubChem CID11500582
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Namepropyl 3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-2-12-21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-11,19H,2,12H2,1H3
InChIKeyGNWBIIYOHNDJAT-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of propyl 3-phenylsulfanyl-1H-indole-2-carboxylate (CID 11500582) is propyl 3-phenylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for propyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for propyl 3-phenylsulfanyl-1H-indole-2-carboxylate is CCCOC(=O)c1[nH]c2ccccc2c1Sc1ccccc1.
What is the InChIKey of propyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is GNWBIIYOHNDJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-12-21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-11,19H,2,12H2,1H3.
What are the key properties of propyl 3-phenylsulfanyl-1H-indole-2-carboxylate?
propyl 3-phenylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-phenylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 11500582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).