ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride

C11H14ClNO2 — CID 172907953

IUPACethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CNc2ccccc21.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10;/h3-6,9,12H,2,7H2,1H3;1H/t9-;/m1./s1
InChIKeyUTVZZTHZNFVPSH-SBSPUUFOSA-N
MW227.69 g/mol
LogP2.18
Rot. Bonds2

About ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride

ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride (PubChem CID 172907953) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
PubChem CID172907953
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CNc2ccccc21.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10;/h3-6,9,12H,2,7H2,1H3;1H/t9-;/m1./s1
InChIKeyUTVZZTHZNFVPSH-SBSPUUFOSA-N
XLogP2.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pentyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80566075
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
3-methoxypropyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565901
ethyl 3-(2,3-dihydro-1H-indol-3-yl)propanoate
CID 70913003
thiophen-2-ylmethyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565822
3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565850
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
N-(2-ethoxyphenyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566121
N-(2-methylbutan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80565156
N-[2-(dimethylamino)-2-oxoethyl]-N-propyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80563634
methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate
CID 80565260
N-propylsulfonyl-2,3-dihydro-1H-indole-3-carboxamide
CID 103307344

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride (CID 172907953) is ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CNc2ccccc21.Cl.
What is the InChIKey of ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride?
The InChIKey is UTVZZTHZNFVPSH-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10;/h3-6,9,12H,2,7H2,1H3;1H/t9-;/m1./s1.
What are the key properties of ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride?
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 172907953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).