3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole

C25H19N2O3+ — CID 155772278

IUPAC3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole
SMILESCOc1cc(/C(=C2/C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc2c1OCO2
InChIInChI=1S/C25H18N2O3/c1-28-22-10-15(11-23-25(22)30-14-29-23)24(18-12-26-20-8-4-2-6-16(18)20)19-13-27-21-9-5-3-7-17(19)21/h2-13,26H,14H2,1H3/p+1/b24-19+
InChIKeyFSEHPNZKASEVCI-LYBHJNIJSA-O
MW395.44 g/mol
LogP3.66
Rot. Bonds3

About 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole

3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole (PubChem CID 155772278) has the molecular formula C25H19N2O3+ and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole
PubChem CID155772278
Molecular FormulaC25H19N2O3+
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole
SMILESCOc1cc(/C(=C2/C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc2c1OCO2
InChIInChI=1S/C25H18N2O3/c1-28-22-10-15(11-23-25(22)30-14-29-23)24(18-12-26-20-8-4-2-6-16(18)20)19-13-27-21-9-5-3-7-17(19)21/h2-13,26H,14H2,1H3/p+1/b24-19+
InChIKeyFSEHPNZKASEVCI-LYBHJNIJSA-O
XLogP3.66
TPSA57.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-indol-1-ium-3-ylidene-(3-methoxyphenyl)methyl]-1H-indole
CID 155772366
3-[(Z)-(3-bromophenyl)-indol-1-ium-3-ylidenemethyl]-1H-indole
CID 155772227
3-[indol-1-ium-3-ylidene-(4-methylphenyl)methyl]-1H-indole;methanesulfonate
CID 160524164
4-[indol-1-ium-3-ylidene(1H-indol-3-yl)methyl]-2-(trifluoromethyl)phenol
CID 162212810
3-[(Z)-indol-1-ium-3-ylidene-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-indole
CID 155772383
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium chloride
CID 158099261
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
1H-indol-3-yl-(3-methoxy-4-methylphenyl)methanone
CID 43339248
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 146024410
(3Z)-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]-7-methoxyindole
CID 155772104

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole?
The IUPAC name of 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole (CID 155772278) is 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole?
The canonical SMILES for 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole is COc1cc(/C(=C2/C=[NH+]c3ccccc32)c2c[nH]c3ccccc23)cc2c1OCO2.
What is the InChIKey of 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole?
The InChIKey is FSEHPNZKASEVCI-LYBHJNIJSA-O. The full InChI is InChI=1S/C25H18N2O3/c1-28-22-10-15(11-23-25(22)30-14-29-23)24(18-12-26-20-8-4-2-6-16(18)20)19-13-27-21-9-5-3-7-17(19)21/h2-13,26H,14H2,1H3/p+1/b24-19+.
What are the key properties of 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole?
3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole has a molecular weight of 395.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-indol-1-ium-3-ylidene-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indole is sourced from PubChem (CID 155772278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).