1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole

C18H9F5N2 — CID 175324734

IUPAC1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
SMILESFc1c(F)c(F)c(Cc2nccc3c2[nH]c2ccccc23)c(F)c1F
InChIInChI=1S/C18H9F5N2/c19-13-10(14(20)16(22)17(23)15(13)21)7-12-18-9(5-6-24-12)8-3-1-2-4-11(8)25-18/h1-6,25H,7H2
InChIKeyOLNXPZOEYHUNMZ-UHFFFAOYSA-N
MW348.27 g/mol
LogP5.00
Rot. Bonds2

About 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole

1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole (PubChem CID 175324734) has the molecular formula C18H9F5N2 and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
PubChem CID175324734
Molecular FormulaC18H9F5N2
Molecular Weight348.27 g/mol
Exact Mass348.07
IUPAC Name1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
SMILESFc1c(F)c(F)c(Cc2nccc3c2[nH]c2ccccc23)c(F)c1F
InChIInChI=1S/C18H9F5N2/c19-13-10(14(20)16(22)17(23)15(13)21)7-12-18-9(5-6-24-12)8-3-1-2-4-11(8)25-18/h1-6,25H,7H2
InChIKeyOLNXPZOEYHUNMZ-UHFFFAOYSA-N
XLogP5.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
1-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175008340
1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
CID 10914249
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
1-(2-piperidin-1-ylethyl)-9H-pyrido[3,4-b]indole
CID 86173275
N-[(Z)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-1-enyl]ethanimine
CID 163547256
1-(trideuteriomethyl)-9H-pyrido[3,4-b]indole
CID 46781679
1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole
CID 134147548
2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
CID 23243272

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole (CID 175324734) is 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole is Fc1c(F)c(F)c(Cc2nccc3c2[nH]c2ccccc23)c(F)c1F.
What is the InChIKey of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole?
The InChIKey is OLNXPZOEYHUNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5N2/c19-13-10(14(20)16(22)17(23)15(13)21)7-12-18-9(5-6-24-12)8-3-1-2-4-11(8)25-18/h1-6,25H,7H2.
What are the key properties of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole?
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole has a molecular weight of 348.27 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 175324734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).