ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate

C16H20N2O2S — CID 58843650

IUPACethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)[C@@]1(CSC)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C16H20N2O2S/c1-3-20-15(19)16(10-21-2)14-12(8-9-17-16)11-6-4-5-7-13(11)18-14/h4-7,17-18H,3,8-10H2,1-2H3/t16-/m0/s1
InChIKeyWJZAZGFNRHCVAH-INIZCTEOSA-N
MW304.42 g/mol
LogP2.43
Rot. Bonds4

About ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate

ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate (PubChem CID 58843650) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
PubChem CID58843650
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)[C@@]1(CSC)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C16H20N2O2S/c1-3-20-15(19)16(10-21-2)14-12(8-9-17-16)11-6-4-5-7-13(11)18-14/h4-7,17-18H,3,8-10H2,1-2H3/t16-/m0/s1
InChIKeyWJZAZGFNRHCVAH-INIZCTEOSA-N
XLogP2.43
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
2-ethoxy-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 110197533
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
methyl 2-(1-propan-2-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetate
CID 165343225
ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 3761803
ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
CID 10358966
diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391443
diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
CID 10895704
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate (CID 58843650) is ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate is CCOC(=O)[C@@]1(CSC)NCCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate?
The InChIKey is WJZAZGFNRHCVAH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-20-15(19)16(10-21-2)14-12(8-9-17-16)11-6-4-5-7-13(11)18-14/h4-7,17-18H,3,8-10H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate?
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 58843650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).