2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C19H20N2S — CID 766049

IUPAC2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C19H20N2S/c1-22-15-8-6-14(7-9-15)12-21-11-10-17-16-4-2-3-5-18(16)20-19(17)13-21/h2-9,20H,10-13H2,1H3
InChIKeyJQNXJDUQDSHTLR-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.45
Rot. Bonds3

About 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 766049) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID766049
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C19H20N2S/c1-22-15-8-6-14(7-9-15)12-21-11-10-17-16-4-2-3-5-18(16)20-19(17)13-21/h2-9,20H,10-13H2,1H3
InChIKeyJQNXJDUQDSHTLR-UHFFFAOYSA-N
XLogP4.45
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.45
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 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 766049) is 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CSc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JQNXJDUQDSHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-22-15-8-6-14(7-9-15)12-21-11-10-17-16-4-2-3-5-18(16)20-19(17)13-21/h2-9,20H,10-13H2,1H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 308.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 766049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).