(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide

C21H22ClN3O2 — CID 10500208

IUPAC(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)/C=C1\c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-3-12-24(13-4-2)19(26)14-18-20-17(6-5-11-23-20)21(27)25(18)16-9-7-15(22)8-10-16/h5-11,14H,3-4,12-13H2,1-2H3/b18-14+
InChIKeyQXRYSBDDBRGKOJ-NBVRZTHBSA-N
MW383.88 g/mol
LogP4.38
Rot. Bonds6

About (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide

(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide (PubChem CID 10500208) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide.

Molecular Properties

Compound Name(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide
PubChem CID10500208
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)/C=C1\c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-3-12-24(13-4-2)19(26)14-18-20-17(6-5-11-23-20)21(27)25(18)16-9-7-15(22)8-10-16/h5-11,14H,3-4,12-13H2,1-2H3/b18-14+
InChIKeyQXRYSBDDBRGKOJ-NBVRZTHBSA-N
XLogP4.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide?
The IUPAC name of (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide (CID 10500208) is (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide.
What is the SMILES notation for (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide?
The canonical SMILES for (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide is CCCN(CCC)C(=O)/C=C1\c2ncccc2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide?
The InChIKey is QXRYSBDDBRGKOJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-3-12-24(13-4-2)19(26)14-18-20-17(6-5-11-23-20)21(27)25(18)16-9-7-15(22)8-10-16/h5-11,14H,3-4,12-13H2,1-2H3/b18-14+.
What are the key properties of (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide?
(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide has a molecular weight of 383.88 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide is sourced from PubChem (CID 10500208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).