1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

C14H16N2S — CID 24844830

IUPAC1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCCSC1=NC(C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2S/c1-3-17-14-13-11(8-9(2)15-14)10-6-4-5-7-12(10)16-13/h4-7,9,16H,3,8H2,1-2H3
InChIKeyYBCJUVYPGUPSCL-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.61
Rot. Bonds1

About 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 24844830) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID24844830
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCCSC1=NC(C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2S/c1-3-17-14-13-11(8-9(2)15-14)10-6-4-5-7-12(10)16-13/h4-7,9,16H,3,8H2,1-2H3
InChIKeyYBCJUVYPGUPSCL-UHFFFAOYSA-N
XLogP3.61
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 24844830) is 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is CCSC1=NC(C)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is YBCJUVYPGUPSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-3-17-14-13-11(8-9(2)15-14)10-6-4-5-7-12(10)16-13/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 244.36 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 24844830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).