3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol

C20H17FN2S — CID 70890850

IUPAC3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol
SMILESCc1cnc2[nH]c3c(C)c(CF)cc(-c4cccc(S)c4)c3c2c1
InChIInChI=1S/C20H17FN2S/c1-11-6-17-18-16(13-4-3-5-15(24)7-13)8-14(9-21)12(2)19(18)23-20(17)22-10-11/h3-8,10,24H,9H2,1-2H3,(H,22,23)
InChIKeyYJKQRNBZHRKRTH-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.76
Rot. Bonds2

About 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol

3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol (PubChem CID 70890850) has the molecular formula C20H17FN2S and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol.

Molecular Properties

Compound Name3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol
PubChem CID70890850
Molecular FormulaC20H17FN2S
Molecular Weight336.44 g/mol
Exact Mass336.11
IUPAC Name3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol
SMILESCc1cnc2[nH]c3c(C)c(CF)cc(-c4cccc(S)c4)c3c2c1
InChIInChI=1S/C20H17FN2S/c1-11-6-17-18-16(13-4-3-5-15(24)7-13)8-14(9-21)12(2)19(18)23-20(17)22-10-11/h3-8,10,24H,9H2,1-2H3,(H,22,23)
InChIKeyYJKQRNBZHRKRTH-UHFFFAOYSA-N
XLogP5.76
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
The IUPAC name of 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol (CID 70890850) is 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol.
What is the SMILES notation for 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
The canonical SMILES for 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol is Cc1cnc2[nH]c3c(C)c(CF)cc(-c4cccc(S)c4)c3c2c1.
What is the InChIKey of 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
The InChIKey is YJKQRNBZHRKRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2S/c1-11-6-17-18-16(13-4-3-5-15(24)7-13)8-14(9-21)12(2)19(18)23-20(17)22-10-11/h3-8,10,24H,9H2,1-2H3,(H,22,23).
What are the key properties of 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol?
3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol has a molecular weight of 336.44 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(fluoromethyl)-3,8-dimethyl-9H-pyrido[2,3-b]indol-5-yl]benzenethiol is sourced from PubChem (CID 70890850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).