4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol

C20H17FN2O — CID 70934097

IUPAC4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol
SMILESCN1CCc2c(c3cc(F)ccc3n2C#Cc2ccc(O)cc2)C1
InChIInChI=1S/C20H17FN2O/c1-22-10-9-20-18(13-22)17-12-15(21)4-7-19(17)23(20)11-8-14-2-5-16(24)6-3-14/h2-7,12,24H,9-10,13H2,1H3
InChIKeyFQBAJMIMMNKJHV-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.33
Rot. Bonds

About 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol

4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol (PubChem CID 70934097) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol.

Molecular Properties

Compound Name4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol
PubChem CID70934097
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol
SMILESCN1CCc2c(c3cc(F)ccc3n2C#Cc2ccc(O)cc2)C1
InChIInChI=1S/C20H17FN2O/c1-22-10-9-20-18(13-22)17-12-15(21)4-7-19(17)23(20)11-8-14-2-5-16(24)6-3-14/h2-7,12,24H,9-10,13H2,1H3
InChIKeyFQBAJMIMMNKJHV-UHFFFAOYSA-N
XLogP3.33
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol?
The IUPAC name of 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol (CID 70934097) is 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol.
What is the SMILES notation for 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol?
The canonical SMILES for 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol is CN1CCc2c(c3cc(F)ccc3n2C#Cc2ccc(O)cc2)C1.
What is the InChIKey of 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol?
The InChIKey is FQBAJMIMMNKJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-22-10-9-20-18(13-22)17-12-15(21)4-7-19(17)23(20)11-8-14-2-5-16(24)6-3-14/h2-7,12,24H,9-10,13H2,1H3.
What are the key properties of 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol?
4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol has a molecular weight of 320.37 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]phenol is sourced from PubChem (CID 70934097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).