6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C21H24N2O3 — CID 121335254

IUPAC6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIInChI=1S/C21H24N2O3/c1-5-6-11-23-13-17(16-9-10-22-19(16)20(23)24)15-8-7-14(21(2,3)25)12-18(15)26-4/h5-10,12-13,22,25H,11H2,1-4H3/b6-5+
InChIKeyGVJYOLRRZZUUOE-AATRIKPKSA-N
MW352.43 g/mol
LogP3.81
Rot. Bonds5

About 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 121335254) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID121335254
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIInChI=1S/C21H24N2O3/c1-5-6-11-23-13-17(16-9-10-22-19(16)20(23)24)15-8-7-14(21(2,3)25)12-18(15)26-4/h5-10,12-13,22,25H,11H2,1-4H3/b6-5+
InChIKeyGVJYOLRRZZUUOE-AATRIKPKSA-N
XLogP3.81
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 132010322
CID 132010322
CID 71616297
CID 71616297
CID 71616054
CID 71616054
CID 132010164
CID 132010164
CID 132010677
CID 132010677
CID 3770688
CID 3770688
CID 71508202
CID 71508202
CID 71616055
CID 71616055
CID 71616302
CID 71616302
CID 71616418
CID 71616418
CID 86287687
CID 86287687
CID 132010280
CID 132010280

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 121335254) is 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is GVJYOLRRZZUUOE-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-5-6-11-23-13-17(16-9-10-22-19(16)20(23)24)15-8-7-14(21(2,3)25)12-18(15)26-4/h5-10,12-13,22,25H,11H2,1-4H3/b6-5+.
What are the key properties of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 352.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 121335254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).