methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate

C25H21N2O5+ — CID 123459805

IUPACmethyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2O)c[n+]2c1-c1[nH]c3ccc(OC)cc3c1CC2
InChIInChI=1S/C25H20N2O5/c1-31-15-7-8-20-18(12-15)16-9-10-27-13-14(24(29)17-5-3-4-6-21(17)28)11-19(25(30)32-2)23(27)22(16)26-20/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)/p+1
InChIKeyJIJGJXXHCOHHRL-UHFFFAOYSA-O
MW429.45 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate

methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate (PubChem CID 123459805) has the molecular formula C25H21N2O5+ and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate
PubChem CID123459805
Molecular FormulaC25H21N2O5+
Molecular Weight429.45 g/mol
Exact Mass429.14
IUPAC Namemethyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2O)c[n+]2c1-c1[nH]c3ccc(OC)cc3c1CC2
InChIInChI=1S/C25H20N2O5/c1-31-15-7-8-20-18(12-15)16-9-10-27-13-14(24(29)17-5-3-4-6-21(17)28)11-19(25(30)32-2)23(27)22(16)26-20/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)/p+1
InChIKeyJIJGJXXHCOHHRL-UHFFFAOYSA-O
XLogP3.41
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate with MolForge

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Related Compounds

6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
CID 102446924
8-methoxy-6,11-dihydro-5H-benzo[a]carbazol-4-ol
CID 121005504
6-methoxy-1-methylidene-N-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole-2-carboxamide
CID 18794229
3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 152636602
(2Z)-2-(6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-ylidene)-2-phenylacetamide
CID 24852332
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
methyl 2-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]benzoate
CID 113204904
CID 131885395
CID 131885395

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate?
The IUPAC name of methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate (CID 123459805) is methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate.
What is the SMILES notation for methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate?
The canonical SMILES for methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2O)c[n+]2c1-c1[nH]c3ccc(OC)cc3c1CC2.
What is the InChIKey of methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate?
The InChIKey is JIJGJXXHCOHHRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N2O5/c1-31-15-7-8-20-18(12-15)16-9-10-27-13-14(24(29)17-5-3-4-6-21(17)28)11-19(25(30)32-2)23(27)22(16)26-20/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)/p+1.
What are the key properties of methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate?
methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate is sourced from PubChem (CID 123459805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).