3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide

C20H21N3O2 — CID 121335190

IUPAC3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESC/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
InChIKeyRJEMCUZKQLRUIS-SNAWJCMRSA-N
MW335.41 g/mol
LogP3.27
Rot. Bonds4

About 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide

3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide (PubChem CID 121335190) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
PubChem CID121335190
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
SMILESC/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
InChIKeyRJEMCUZKQLRUIS-SNAWJCMRSA-N
XLogP3.27
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide (CID 121335190) is 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide is C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O.
What is the InChIKey of 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is RJEMCUZKQLRUIS-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+.
What are the key properties of 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide?
3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 335.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-but-2-enyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 121335190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).