1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole

C21H18N2S — CID 70702189

IUPAC1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole
SMILESCSc1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cn1
InChIInChI=1S/C21H18N2S/c1-24-21-12-11-17(13-22-21)19-15-23(14-16-7-3-2-4-8-16)20-10-6-5-9-18(19)20/h2-13,15H,14H2,1H3
InChIKeyOPEGEBBBRDMNQP-UHFFFAOYSA-N
MW330.46 g/mol
LogP5.47
Rot. Bonds4

About 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole

1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole (PubChem CID 70702189) has the molecular formula C21H18N2S and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole.

Molecular Properties

Compound Name1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole
PubChem CID70702189
Molecular FormulaC21H18N2S
Molecular Weight330.46 g/mol
Exact Mass330.12
IUPAC Name1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole
SMILESCSc1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cn1
InChIInChI=1S/C21H18N2S/c1-24-21-12-11-17(13-22-21)19-15-23(14-16-7-3-2-4-8-16)20-10-6-5-9-18(19)20/h2-13,15H,14H2,1H3
InChIKeyOPEGEBBBRDMNQP-UHFFFAOYSA-N
XLogP5.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole?
The IUPAC name of 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole (CID 70702189) is 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole.
What is the SMILES notation for 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole?
The canonical SMILES for 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole is CSc1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cn1.
What is the InChIKey of 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole?
The InChIKey is OPEGEBBBRDMNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S/c1-24-21-12-11-17(13-22-21)19-15-23(14-16-7-3-2-4-8-16)20-10-6-5-9-18(19)20/h2-13,15H,14H2,1H3.
What are the key properties of 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole?
1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole has a molecular weight of 330.46 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole is sourced from PubChem (CID 70702189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).