4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol

C16H13Cl2FN2O3 — CID 137153287

IUPAC4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(Cl)nc(Cl)c3c2O)c(CO)c1
InChIInChI=1S/C16H13Cl2FN2O3/c1-24-10-3-2-8(9(4-10)7-22)5-21-6-11-12(16(21)23)14(17)20-15(18)13(11)19/h2-4,6,22-23H,5,7H2,1H3
InChIKeyJICFBNBJSRIVRE-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.74
Rot. Bonds4

About 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol

4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137153287) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137153287
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(Cl)nc(Cl)c3c2O)c(CO)c1
InChIInChI=1S/C16H13Cl2FN2O3/c1-24-10-3-2-8(9(4-10)7-22)5-21-6-11-12(16(21)23)14(17)20-15(18)13(11)19/h2-4,6,22-23H,5,7H2,1H3
InChIKeyJICFBNBJSRIVRE-UHFFFAOYSA-N
XLogP3.74
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

(2,5-Dichloropyridin-3-yl)(2-fluoro-3-methoxy-6-vinylphenyl)methanol
CID 86609785
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008
7-Chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol
CID 90998466
5-Chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 91218090
7-Chloro-2-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroisoindol-1-ol
CID 91249884
7-Chloro-5-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91269970
7-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-1,5-diol
CID 91324791
5-Chloro-7-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91347366
5-Chloro-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91363733
7-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91483928

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol (CID 137153287) is 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol is COc1ccc(Cn2cc3c(F)c(Cl)nc(Cl)c3c2O)c(CO)c1.
What is the InChIKey of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is JICFBNBJSRIVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-24-10-3-2-8(9(4-10)7-22)5-21-6-11-12(16(21)23)14(17)20-15(18)13(11)19/h2-4,6,22-23H,5,7H2,1H3.
What are the key properties of 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 371.20 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137153287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).