3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane

C23H24ClN3O3 — CID 144844732

IUPAC3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane
SMILESCC.Cc1nc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2cc1CCC(=O)O
InChIInChI=1S/C21H18ClN3O3.C2H6/c1-12-15(5-8-19(27)28)9-17-21(24-12)20(18(26)10-22)13(2)25(17)16-6-3-14(11-23)4-7-16;1-2/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,27,28);1-2H3
InChIKeyDDXZORYTQCOQGW-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.98
Rot. Bonds6

About 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane

3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane (PubChem CID 144844732) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane
PubChem CID144844732
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane
SMILESCC.Cc1nc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2cc1CCC(=O)O
InChIInChI=1S/C21H18ClN3O3.C2H6/c1-12-15(5-8-19(27)28)9-17-21(24-12)20(18(26)10-22)13(2)25(17)16-6-3-14(11-23)4-7-16;1-2/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,27,28);1-2H3
InChIKeyDDXZORYTQCOQGW-UHFFFAOYSA-N
XLogP4.98
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane?
The IUPAC name of 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane (CID 144844732) is 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane?
The canonical SMILES for 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane is CC.Cc1nc2c(C(=O)CCl)c(C)n(-c3ccc(C#N)cc3)c2cc1CCC(=O)O.
What is the InChIKey of 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane?
The InChIKey is DDXZORYTQCOQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3.C2H6/c1-12-15(5-8-19(27)28)9-17-21(24-12)20(18(26)10-22)13(2)25(17)16-6-3-14(11-23)4-7-16;1-2/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,27,28);1-2H3.
What are the key properties of 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane?
3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane has a molecular weight of 425.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane is sourced from PubChem (CID 144844732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).