5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol

C24H18NO2+ — CID 68833829

IUPAC5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol
SMILESCOc1ccc(C=C2c3ccccc3-[n+]3ccc4ccccc4c32)cc1O
InChIInChI=1S/C24H17NO2/c1-27-23-11-10-16(15-22(23)26)14-20-19-8-4-5-9-21(19)25-13-12-17-6-2-3-7-18(17)24(20)25/h2-15H,1H3/p+1
InChIKeyQITRGASQTJBZPS-UHFFFAOYSA-O
MW352.41 g/mol
LogP4.73
Rot. Bonds2

About 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol

5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol (PubChem CID 68833829) has the molecular formula C24H18NO2+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol.

Molecular Properties

Compound Name5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol
PubChem CID68833829
Molecular FormulaC24H18NO2+
Molecular Weight352.41 g/mol
Exact Mass352.13
IUPAC Name5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol
SMILESCOc1ccc(C=C2c3ccccc3-[n+]3ccc4ccccc4c32)cc1O
InChIInChI=1S/C24H17NO2/c1-27-23-11-10-16(15-22(23)26)14-20-19-8-4-5-9-21(19)25-13-12-17-6-2-3-7-18(17)24(20)25/h2-15H,1H3/p+1
InChIKeyQITRGASQTJBZPS-UHFFFAOYSA-O
XLogP4.73
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[(10-iminoanthracen-9-ylidene)methyl]-2-methoxyphenol
CID 142965156
2-methoxy-5-[(E)-2-naphthalen-2-ylethenyl]phenol
CID 11231216
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one
CID 12516081
4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 30589330
2-methoxy-5-[(E)-2-quinolin-2-ylethenyl]phenol
CID 5474190
2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
CID 139071802
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
2-methoxy-5-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]phenol
CID 86236012
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
5-but-1-enyl-2-methoxyphenol
CID 154188368

Frequently Asked Questions

What is the IUPAC name of 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol?
The IUPAC name of 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol (CID 68833829) is 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol.
What is the SMILES notation for 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol?
The canonical SMILES for 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol is COc1ccc(C=C2c3ccccc3-[n+]3ccc4ccccc4c32)cc1O.
What is the InChIKey of 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol?
The InChIKey is QITRGASQTJBZPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17NO2/c1-27-23-11-10-16(15-22(23)26)14-20-19-8-4-5-9-21(19)25-13-12-17-6-2-3-7-18(17)24(20)25/h2-15H,1H3/p+1.
What are the key properties of 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol?
5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol has a molecular weight of 352.41 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)-2-methoxyphenol is sourced from PubChem (CID 68833829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).