3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one

C27H21FN3OS+ — CID 164626952

IUPAC3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
SMILESC[n+]1ccc2c(c1)c1cc(F)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H21FN3OS/c1-29-14-12-22-20(17-29)19-16-18(28)10-11-21(19)30(22)15-13-27(32)31-23-6-2-4-8-25(23)33-26-9-5-3-7-24(26)31/h2-12,14,16-17H,13,15H2,1H3/q+1
InChIKeyFESXNYAPGUCZIQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.98
Rot. Bonds3

About 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one

3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one (PubChem CID 164626952) has the molecular formula C27H21FN3OS+ and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
PubChem CID164626952
Molecular FormulaC27H21FN3OS+
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
SMILESC[n+]1ccc2c(c1)c1cc(F)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H21FN3OS/c1-29-14-12-22-20(17-29)19-16-18(28)10-11-21(19)30(22)15-13-27(32)31-23-6-2-4-8-25(23)33-26-9-5-3-7-24(26)31/h2-12,14,16-17H,13,15H2,1H3/q+1
InChIKeyFESXNYAPGUCZIQ-UHFFFAOYSA-N
XLogP5.98
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
CID 164627535
3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
CID 164612790
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium
CID 122186430
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
2-(3-fluorocarbazol-9-yl)ethanol
CID 90309942
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one
CID 23733690
10-[3-(dimethylamino)propanoyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 142888728
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one (CID 164626952) is 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one is C[n+]1ccc2c(c1)c1cc(F)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is FESXNYAPGUCZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN3OS/c1-29-14-12-22-20(17-29)19-16-18(28)10-11-21(19)30(22)15-13-27(32)31-23-6-2-4-8-25(23)33-26-9-5-3-7-24(26)31/h2-12,14,16-17H,13,15H2,1H3/q+1.
What are the key properties of 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 454.55 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 164626952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).