4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C21H18N2O3 — CID 71616056

IUPAC4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CO)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H18N2O3/c1-23-12-18(16-9-10-22-20(16)21(23)25)17-11-14(13-24)7-8-19(17)26-15-5-3-2-4-6-15/h2-12,22,24H,13H2,1H3
InChIKeySFDROCHFRBBUBF-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.82
Rot. Bonds4

About 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 71616056) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID71616056
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CO)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H18N2O3/c1-23-12-18(16-9-10-22-20(16)21(23)25)17-11-14(13-24)7-8-19(17)26-15-5-3-2-4-6-15/h2-12,22,24H,13H2,1H3
InChIKeySFDROCHFRBBUBF-UHFFFAOYSA-N
XLogP3.82
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 71616056) is 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(CO)ccc2Oc2ccccc2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is SFDROCHFRBBUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-23-12-18(16-9-10-22-20(16)21(23)25)17-11-14(13-24)7-8-19(17)26-15-5-3-2-4-6-15/h2-12,22,24H,13H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 346.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 71616056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).