3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride

C24H23ClN2O — CID 11603520

IUPAC3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride
SMILESCC(OCc1ccccc1)c1ccc2[n+](c1)CCc1c-2[nH]c2ccccc12.[Cl-]
InChIInChI=1S/C24H22N2O.ClH/c1-17(27-16-18-7-3-2-4-8-18)19-11-12-23-24-21(13-14-26(23)15-19)20-9-5-6-10-22(20)25-24;/h2-12,15,17H,13-14,16H2,1H3;1H
InChIKeyGUUZQGPHGVVDDE-UHFFFAOYSA-N
MW390.91 g/mol
LogP1.96
Rot. Bonds4

About 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride

3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride (PubChem CID 11603520) has the molecular formula C24H23ClN2O and a molecular weight of 390.91 g/mol. Its IUPAC name is 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride.

Molecular Properties

Compound Name3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride
PubChem CID11603520
Molecular FormulaC24H23ClN2O
Molecular Weight390.91 g/mol
Exact Mass390.15
IUPAC Name3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride
SMILESCC(OCc1ccccc1)c1ccc2[n+](c1)CCc1c-2[nH]c2ccccc12.[Cl-]
InChIInChI=1S/C24H22N2O.ClH/c1-17(27-16-18-7-3-2-4-8-18)19-11-12-23-24-21(13-14-26(23)15-19)20-9-5-6-10-22(20)25-24;/h2-12,15,17H,13-14,16H2,1H3;1H
InChIKeyGUUZQGPHGVVDDE-UHFFFAOYSA-N
XLogP1.96
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride?
The IUPAC name of 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride (CID 11603520) is 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride.
What is the SMILES notation for 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride?
The canonical SMILES for 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride is CC(OCc1ccccc1)c1ccc2[n+](c1)CCc1c-2[nH]c2ccccc12.[Cl-].
What is the InChIKey of 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride?
The InChIKey is GUUZQGPHGVVDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O.ClH/c1-17(27-16-18-7-3-2-4-8-18)19-11-12-23-24-21(13-14-26(23)15-19)20-9-5-6-10-22(20)25-24;/h2-12,15,17H,13-14,16H2,1H3;1H.
What are the key properties of 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride?
3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride has a molecular weight of 390.91 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylmethoxyethyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium chloride is sourced from PubChem (CID 11603520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).