propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate

C18H17NO2S — CID 11630982

IUPACpropan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCC(C)OC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-12(2)21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-12,19H,1-2H3
InChIKeyCIEJDDRWESEPGF-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.88
Rot. Bonds4

About propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate

propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate (PubChem CID 11630982) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate
PubChem CID11630982
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Namepropan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate
SMILESCC(C)OC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIInChI=1S/C18H17NO2S/c1-12(2)21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-12,19H,1-2H3
InChIKeyCIEJDDRWESEPGF-UHFFFAOYSA-N
XLogP4.88
TPSA42.09 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 ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The IUPAC name of propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate (CID 11630982) is propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The canonical SMILES for propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate is CC(C)OC(=O)c1[nH]c2ccccc2c1Sc1ccccc1.
What is the InChIKey of propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate?
The InChIKey is CIEJDDRWESEPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12(2)21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-12,19H,1-2H3.
What are the key properties of propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate?
propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate is sourced from PubChem (CID 11630982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).