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

C11H14ClNO3 — CID 141063038

IUPACethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
SMILESCCOC(=O)c1c[nH]c2ccccc12.Cl.O
InChIInChI=1S/C11H11NO2.ClH.H2O/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10;;/h3-7,12H,2H2,1H3;1H;1H2
InChIKeyJQQJIHLFMYTPBT-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.94
Rot. Bonds2

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

ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride (PubChem CID 141063038) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Nameethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
PubChem CID141063038
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Nameethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
SMILESCCOC(=O)c1c[nH]c2ccccc12.Cl.O
InChIInChI=1S/C11H11NO2.ClH.H2O/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10;;/h3-7,12H,2H2,1H3;1H;1H2
InChIKeyJQQJIHLFMYTPBT-UHFFFAOYSA-N
XLogP1.94
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

phenylsulfanylmethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 156853470
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888926
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888882
(2-fluorophenyl)methyl 1H-indole-3-carboxylate
CID 7492710
ethyl acetate;3-methyl-1H-indole
CID 68993310
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate
CID 146186343
(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
CID 7517850

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
The IUPAC name of ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride (CID 141063038) is ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
The canonical SMILES for ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride is CCOC(=O)c1c[nH]c2ccccc12.Cl.O.
What is the InChIKey of ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
The InChIKey is JQQJIHLFMYTPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.ClH.H2O/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10;;/h3-7,12H,2H2,1H3;1H;1H2.
What are the key properties of ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride?
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 141063038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).