4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C22H23N3O3 — CID 121342449

IUPAC4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/Cn1cc(-c2cc(C(=O)N3CCC3)ccc2OC)c2cc[nH]c2c1=O
InChIInChI=1S/C22H23N3O3/c1-3-4-10-25-14-18(16-8-9-23-20(16)22(25)27)17-13-15(6-7-19(17)28-2)21(26)24-11-5-12-24/h3-4,6-9,13-14,23H,5,10-12H2,1-2H3/b4-3+
InChIKeyYCIKKTWIJSCRKO-ONEGZZNKSA-N
MW377.44 g/mol
LogP3.43
Rot. Bonds5

About 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 121342449) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID121342449
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/Cn1cc(-c2cc(C(=O)N3CCC3)ccc2OC)c2cc[nH]c2c1=O
InChIInChI=1S/C22H23N3O3/c1-3-4-10-25-14-18(16-8-9-23-20(16)22(25)27)17-13-15(6-7-19(17)28-2)21(26)24-11-5-12-24/h3-4,6-9,13-14,23H,5,10-12H2,1-2H3/b4-3+
InChIKeyYCIKKTWIJSCRKO-ONEGZZNKSA-N
XLogP3.43
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170576402
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
4-[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 134258787
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
6-but-3-enyl-4-[6-(4-iodopiperazine-1-carbonyl)-1-methylbenzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170576468
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
6-methyl-4-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121334620
6-methyl-4-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
CID 145081735
[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 71617574

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 121342449) is 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/Cn1cc(-c2cc(C(=O)N3CCC3)ccc2OC)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is YCIKKTWIJSCRKO-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-4-10-25-14-18(16-8-9-23-20(16)22(25)27)17-13-15(6-7-19(17)28-2)21(26)24-11-5-12-24/h3-4,6-9,13-14,23H,5,10-12H2,1-2H3/b4-3+.
What are the key properties of 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 377.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azetidine-1-carbonyl)-2-methoxyphenyl]-6-[(E)-but-2-enyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 121342449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).