3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide

C20H20ClN3O — CID 146537074

IUPAC3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3c(c2Cl)C2(CC=CC2)CN3)c1
InChIInChI=1S/C20H20ClN3O/c1-24(2)19(25)14-7-5-6-13(10-14)15-11-22-18-16(17(15)21)20(12-23-18)8-3-4-9-20/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyWMCCYHOWUPTHJQ-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.12
Rot. Bonds2

About 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide

3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide (PubChem CID 146537074) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide
PubChem CID146537074
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3c(c2Cl)C2(CC=CC2)CN3)c1
InChIInChI=1S/C20H20ClN3O/c1-24(2)19(25)14-7-5-6-13(10-14)15-11-22-18-16(17(15)21)20(12-23-18)8-3-4-9-20/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyWMCCYHOWUPTHJQ-UHFFFAOYSA-N
XLogP4.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.12
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-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide?
The IUPAC name of 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide (CID 146537074) is 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cnc3c(c2Cl)C2(CC=CC2)CN3)c1.
What is the InChIKey of 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide?
The InChIKey is WMCCYHOWUPTHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-24(2)19(25)14-7-5-6-13(10-14)15-11-22-18-16(17(15)21)20(12-23-18)8-3-4-9-20/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide?
3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide has a molecular weight of 353.85 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclopentene]-5-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 146537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).