3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate

C56H71Cl3N4O8 — CID 158826693

About 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate

3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate (PubChem CID 158826693) has the molecular formula C56H71Cl3N4O8 and a molecular weight of 1034.56 g/mol. Its IUPAC name is 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 158826693
• Molecular Formula: C56H71Cl3N4O8
• Molecular Weight: 1034.56 g/mol
• Exact Mass: 1032.43
• IUPAC Name: 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
• SMILES: CC(C)(C)CC(=O)Cl.CCOC(=O)C(C)(C)Cc1c(C(=O)CC(C)(C)C)c2nc(OC)ccc2n1Cc1ccc(Cl)cc1.CCOC(=O)C(C)(C)Cc1cc2nc(OC)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H35ClN2O4.C22H25ClN2O3.C6H11ClO/c1-8-35-26(33)28(5,6)15-21-24(22(32)16-27(2,3)4)25-20(13-14-23(30-25)34-7)31(21)17-18-9-11-19(29)12-10-18;1-5-28-21(26)22(2,3)13-17-12-18-19(10-11-20(24-18)27-4)25(17)14-15-6-8-16(23)9-7-15;1-6(2,3)4-5(7)8/h9-14H,8,15-17H2,1-7H3;6-12H,5,13-14H2,1-4H3;4H2,1-3H3
• InChIKey: IWNSXKITVKAZKU-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 140.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.56
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate (CID 158826693) is 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate is CC(C)(C)CC(=O)Cl.CCOC(=O)C(C)(C)Cc1c(C(=O)CC(C)(C)C)c2nc(OC)ccc2n1Cc1ccc(Cl)cc1.CCOC(=O)C(C)(C)Cc1cc2nc(OC)ccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?

The InChIKey is IWNSXKITVKAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4.C22H25ClN2O3.C6H11ClO/c1-8-35-26(33)28(5,6)15-21-24(22(32)16-27(2,3)4)25-20(13-14-23(30-25)34-7)31(21)17-18-9-11-19(29)12-10-18;1-5-28-21(26)22(2,3)13-17-12-18-19(10-11-20(24-18)27-4)25(17)14-15-6-8-16(23)9-7-15;1-6(2,3)4-5(7)8/h9-14H,8,15-17H2,1-7H3;6-12H,5,13-14H2,1-4H3;4H2,1-3H3.

What are the key properties of 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?

3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 1034.56 g/mol, XLogP of 13.56, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 158826693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).