phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride

C16H16ClNO3S — CID 156853470

IUPACphenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
SMILESCl.O.O=C(OCSc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S.ClH.H2O/c18-16(19-11-20-12-6-2-1-3-7-12)14-10-17-15-9-5-4-8-13(14)15;;/h1-10,17H,11H2;1H;1H2
InChIKeyFIKZREPHQGIYPD-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.67
Rot. Bonds4

About phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride

phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride (PubChem CID 156853470) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Namephenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
PubChem CID156853470
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namephenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
SMILESCl.O.O=C(OCSc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C16H13NO2S.ClH.H2O/c18-16(19-11-20-12-6-2-1-3-7-12)14-10-17-15-9-5-4-8-13(14)15;;/h1-10,17H,11H2;1H;1H2
InChIKeyFIKZREPHQGIYPD-UHFFFAOYSA-N
XLogP3.67
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
CID 7517850
(2-fluorophenyl)methyl 1H-indole-3-carboxylate
CID 7492710
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
[2-oxo-2-(2-phenylethylamino)ethyl] 1H-indole-3-carboxylate
CID 7492818
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
sodium 1H-indole-3-carboxylate
CID 23698293

Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
The IUPAC name of phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride (CID 156853470) is phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
The canonical SMILES for phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride is Cl.O.O=C(OCSc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
The InChIKey is FIKZREPHQGIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S.ClH.H2O/c18-16(19-11-20-12-6-2-1-3-7-12)14-10-17-15-9-5-4-8-13(14)15;;/h1-10,17H,11H2;1H;1H2.
What are the key properties of phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride has a molecular weight of 337.83 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 156853470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).