8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole

C20H18N2S — CID 170621212

IUPAC8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole
SMILESCSc1ccc(Cn2c3ccc(C)cc3c3ncccc32)cc1
InChIInChI=1S/C20H18N2S/c1-14-5-10-18-17(12-14)20-19(4-3-11-21-20)22(18)13-15-6-8-16(23-2)9-7-15/h3-12H,13H2,1-2H3
InChIKeyXTJXHWOZOHISDL-UHFFFAOYSA-N
MW318.45 g/mol
LogP5.27
Rot. Bonds3

About 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole

8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole (PubChem CID 170621212) has the molecular formula C20H18N2S and a molecular weight of 318.45 g/mol. Its IUPAC name is 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole
PubChem CID170621212
Molecular FormulaC20H18N2S
Molecular Weight318.45 g/mol
Exact Mass318.12
IUPAC Name8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole
SMILESCSc1ccc(Cn2c3ccc(C)cc3c3ncccc32)cc1
InChIInChI=1S/C20H18N2S/c1-14-5-10-18-17(12-14)20-19(4-3-11-21-20)22(18)13-15-6-8-16(23-2)9-7-15/h3-12H,13H2,1-2H3
InChIKeyXTJXHWOZOHISDL-UHFFFAOYSA-N
XLogP5.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole (CID 170621212) is 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole is CSc1ccc(Cn2c3ccc(C)cc3c3ncccc32)cc1.
What is the InChIKey of 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is XTJXHWOZOHISDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2S/c1-14-5-10-18-17(12-14)20-19(4-3-11-21-20)22(18)13-15-6-8-16(23-2)9-7-15/h3-12H,13H2,1-2H3.
What are the key properties of 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole?
8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 318.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-[(4-methylsulfanylphenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 170621212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).