(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone

C18H21N2O3+ — CID 176552287

IUPAC(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone
SMILESCC(C)c1cc(O)c(C(=O)N2Cc3cc[n+](C)cc3C2)cc1O
InChIInChI=1S/C18H20N2O3/c1-11(2)14-6-17(22)15(7-16(14)21)18(23)20-9-12-4-5-19(3)8-13(12)10-20/h4-8,11H,9-10H2,1-3H3,(H-,21,22,23)/p+1
InChIKeyPVXBSYLHSGBVMK-UHFFFAOYSA-O
MW313.38 g/mol
LogP2.20
Rot. Bonds2

About (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone

(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone (PubChem CID 176552287) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone.

Molecular Properties

Compound Name(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone
PubChem CID176552287
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Name(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone
SMILESCC(C)c1cc(O)c(C(=O)N2Cc3cc[n+](C)cc3C2)cc1O
InChIInChI=1S/C18H20N2O3/c1-11(2)14-6-17(22)15(7-16(14)21)18(23)20-9-12-4-5-19(3)8-13(12)10-20/h4-8,11H,9-10H2,1-3H3,(H-,21,22,23)/p+1
InChIKeyPVXBSYLHSGBVMK-UHFFFAOYSA-O
XLogP2.20
TPSA64.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-hydroxypiperidin-4-yl)methanone
CID 24937229
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
N-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]formamide
CID 156596198
1,3-dihydroisoindol-2-yl-[2-hydroxy-4-(methoxymethyl)-5-propan-2-ylphenyl]methanone
CID 135223403
N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide
CID 162652149
ethane;(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone
CID 176552286
[5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 143655168
ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
CID 54767296

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone?
The IUPAC name of (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone (CID 176552287) is (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone.
What is the SMILES notation for (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone?
The canonical SMILES for (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone is CC(C)c1cc(O)c(C(=O)N2Cc3cc[n+](C)cc3C2)cc1O.
What is the InChIKey of (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone?
The InChIKey is PVXBSYLHSGBVMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)14-6-17(22)15(7-16(14)21)18(23)20-9-12-4-5-19(3)8-13(12)10-20/h4-8,11H,9-10H2,1-3H3,(H-,21,22,23)/p+1.
What are the key properties of (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone?
(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone has a molecular weight of 313.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone is sourced from PubChem (CID 176552287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).