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

C33H26N3OS+ — CID 164612790

IUPAC3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
SMILESO=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C33H26N3OS/c37-33(36-29-14-6-8-16-31(29)38-32-17-9-7-15-30(32)36)19-21-35-27-13-5-4-12-25(27)26-23-34(20-18-28(26)35)22-24-10-2-1-3-11-24/h1-18,20,23H,19,21-22H2/q+1
InChIKeyVVHSKUVEDZEFPN-UHFFFAOYSA-N
MW512.66 g/mol
LogP7.35
Rot. Bonds5

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

3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one (PubChem CID 164612790) has the molecular formula C33H26N3OS+ and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
PubChem CID164612790
Molecular FormulaC33H26N3OS+
Molecular Weight512.66 g/mol
Exact Mass512.18
IUPAC Name3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
SMILESO=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C33H26N3OS/c37-33(36-29-14-6-8-16-31(29)38-32-17-9-7-15-30(32)36)19-21-35-27-13-5-4-12-25(27)26-23-34(20-18-28(26)35)22-24-10-2-1-3-11-24/h1-18,20,23H,19,21-22H2/q+1
InChIKeyVVHSKUVEDZEFPN-UHFFFAOYSA-N
XLogP7.35
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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-(8-methoxy-2-methylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one
CID 164627535
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone
CID 22930542
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453
2-methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium
CID 122186430
N-(4-phenylbutan-2-yl)phenothiazine-10-carboxamide
CID 2972347
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
2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-3-(3-diethoxyphosphorylpropyl)-1,3-benzothiazole;carbanide
CID 157457778

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one (CID 164612790) is 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one is O=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is VVHSKUVEDZEFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N3OS/c37-33(36-29-14-6-8-16-31(29)38-32-17-9-7-15-30(32)36)19-21-35-27-13-5-4-12-25(27)26-23-34(20-18-28(26)35)22-24-10-2-1-3-11-24/h1-18,20,23H,19,21-22H2/q+1.
What are the key properties of 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one?
3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 512.66 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylpyrido[4,3-b]indol-2-ium-5-yl)-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 164612790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).