6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine

C13H12ClN3S — CID 67166595

IUPAC6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine
SMILESCCSc1c(Cl)cc2c([nH]c3cnccc32)c1N
InChIInChI=1S/C13H12ClN3S/c1-2-18-13-9(14)5-8-7-3-4-16-6-10(7)17-12(8)11(13)15/h3-6,17H,2,15H2,1H3
InChIKeyPHYZXFIBPLHHDC-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.06
Rot. Bonds2

About 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine

6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine (PubChem CID 67166595) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine.

Molecular Properties

Compound Name6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine
PubChem CID67166595
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine
SMILESCCSc1c(Cl)cc2c([nH]c3cnccc32)c1N
InChIInChI=1S/C13H12ClN3S/c1-2-18-13-9(14)5-8-7-3-4-16-6-10(7)17-12(8)11(13)15/h3-6,17H,2,15H2,1H3
InChIKeyPHYZXFIBPLHHDC-UHFFFAOYSA-N
XLogP4.06
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine?
The IUPAC name of 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine (CID 67166595) is 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine.
What is the SMILES notation for 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine?
The canonical SMILES for 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine is CCSc1c(Cl)cc2c([nH]c3cnccc32)c1N.
What is the InChIKey of 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine?
The InChIKey is PHYZXFIBPLHHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-2-18-13-9(14)5-8-7-3-4-16-6-10(7)17-12(8)11(13)15/h3-6,17H,2,15H2,1H3.
What are the key properties of 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine?
6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine has a molecular weight of 277.78 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethylsulfanyl-9H-pyrido[3,4-b]indol-8-amine is sourced from PubChem (CID 67166595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).