2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride

C16H21ClN2O2S — CID 2831581

IUPAC2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride
SMILESCN(C)CCOC(=O)c1ccc2[nH]c3c(c2c1)CSCC3.Cl
InChIInChI=1S/C16H20N2O2S.ClH/c1-18(2)6-7-20-16(19)11-3-4-14-12(9-11)13-10-21-8-5-15(13)17-14;/h3-4,9,17H,5-8,10H2,1-2H3;1H
InChIKeyKLKCRNLMEUQBDE-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.10
Rot. Bonds4

About 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride

2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride (PubChem CID 2831581) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride
PubChem CID2831581
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride
SMILESCN(C)CCOC(=O)c1ccc2[nH]c3c(c2c1)CSCC3.Cl
InChIInChI=1S/C16H20N2O2S.ClH/c1-18(2)6-7-20-16(19)11-3-4-14-12(9-11)13-10-21-8-5-15(13)17-14;/h3-4,9,17H,5-8,10H2,1-2H3;1H
InChIKeyKLKCRNLMEUQBDE-UHFFFAOYSA-N
XLogP3.10
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride (CID 2831581) is 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride is CN(C)CCOC(=O)c1ccc2[nH]c3c(c2c1)CSCC3.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride?
The InChIKey is KLKCRNLMEUQBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S.ClH/c1-18(2)6-7-20-16(19)11-3-4-14-12(9-11)13-10-21-8-5-15(13)17-14;/h3-4,9,17H,5-8,10H2,1-2H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride?
2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride has a molecular weight of 340.88 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylate;hydrochloride is sourced from PubChem (CID 2831581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).