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

C28H24N3O2S+ — CID 164627535

IUPAC3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
SMILESCOc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H24N3O2S/c1-29-15-13-23-21(18-29)20-17-19(33-2)11-12-22(20)30(23)16-14-28(32)31-24-7-3-5-9-26(24)34-27-10-6-4-8-25(27)31/h3-13,15,17-18H,14,16H2,1-2H3/q+1
InChIKeyTYILUFWHLUDPEG-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.85
Rot. Bonds4

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

3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one (PubChem CID 164627535) has the molecular formula C28H24N3O2S+ and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
PubChem CID164627535
Molecular FormulaC28H24N3O2S+
Molecular Weight466.59 g/mol
Exact Mass466.16
IUPAC Name3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
SMILESCOc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H24N3O2S/c1-29-15-13-23-21(18-29)20-17-19(33-2)11-12-22(20)30(23)16-14-28(32)31-24-7-3-5-9-26(24)34-27-10-6-4-8-25(27)31/h3-13,15,17-18H,14,16H2,1-2H3/q+1
InChIKeyTYILUFWHLUDPEG-UHFFFAOYSA-N
XLogP5.85
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(8-fluoro-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
CID 164626952
3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
CID 164612790
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
1-(2-methoxyphenothiazin-10-yl)-2-methylprop-2-en-1-one
CID 54369042
2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium
CID 122186430
2-(3,5-dimethoxyanilino)-1-phenothiazin-10-ylethanone
CID 20788204
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
2-imidazol-1-yl-1-(3-methoxyphenothiazin-10-yl)ethanone
CID 20569761
3-methoxy-10-methylphenothiazine
CID 18761115
N'-(4-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928260
N-(2,5-dimethoxyphenyl)phenothiazine-10-carboxamide
CID 4194410
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991

Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one (CID 164627535) is 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one is COc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is TYILUFWHLUDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3O2S/c1-29-15-13-23-21(18-29)20-17-19(33-2)11-12-22(20)30(23)16-14-28(32)31-24-7-3-5-9-26(24)34-27-10-6-4-8-25(27)31/h3-13,15,17-18H,14,16H2,1-2H3/q+1.
What are the key properties of 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 466.59 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 164627535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).