6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one

C18H21N2O4+ — CID 7096872

IUPAC6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one
SMILESC[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C18H20N2O4/c1-18(2)23-16(21)13(17(22)24-18)15-14-11(8-9-20(15)3)10-6-4-5-7-12(10)19-14/h4-7,15,19,21H,8-9H2,1-3H3/p+1/t15-/m0/s1
InChIKeyYACAEIDFENNALU-HNNXBMFYSA-O
MW329.38 g/mol
LogP1.36
Rot. Bonds1

About 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one

6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one (PubChem CID 7096872) has the molecular formula C18H21N2O4+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one
PubChem CID7096872
Molecular FormulaC18H21N2O4+
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one
SMILESC[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C18H20N2O4/c1-18(2)23-16(21)13(17(22)24-18)15-14-11(8-9-20(15)3)10-6-4-5-7-12(10)19-14/h4-7,15,19,21H,8-9H2,1-3H3/p+1/t15-/m0/s1
InChIKeyYACAEIDFENNALU-HNNXBMFYSA-O
XLogP1.36
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one with MolForge

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Related Compounds

1-(4-fluorophenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068435
6-hydroxy-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
CID 7068562
1-butyl-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068480
6-hydroxy-1-(2-methoxyphenyl)-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068500
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068427
5-[[(2-hydroxy-1H-indol-3-yl)diazenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4226240
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one
CID 89035313
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
1-(1-methylcyclobutyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 173177273
1-(1-methylcyclodecyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 91059771
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one (CID 7096872) is 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one is C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C1=C(O)OC(C)(C)OC1=O.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one?
The InChIKey is YACAEIDFENNALU-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H20N2O4/c1-18(2)23-16(21)13(17(22)24-18)15-14-11(8-9-20(15)3)10-6-4-5-7-12(10)19-14/h4-7,15,19,21H,8-9H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one?
6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one has a molecular weight of 329.38 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one is sourced from PubChem (CID 7096872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).