cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide

C56H71ClN6O6 — CID 159682839

About cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide

cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide (PubChem CID 159682839) has the molecular formula C56H71ClN6O6 and a molecular weight of 959.67 g/mol. Its IUPAC name is cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide.

Molecular Properties

• Compound Name: cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide
• PubChem CID: 159682839
• Molecular Formula: C56H71ClN6O6
• Molecular Weight: 959.67 g/mol
• Exact Mass: 958.51
• IUPAC Name: cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide
• SMILES: CCOc1ccc(Cc2cc3cc(N(C)C(=O)C4CCC4)cnc3n2CC2CCOCC2)cc1.CCOc1ccc(Cc2cc3cc(NC)cnc3n2CC2CCOCC2)cc1.O=C(Cl)C1CCC1
• InChI: InChI=1S/C28H35N3O3.C23H29N3O2.C5H7ClO/c1-3-34-26-9-7-20(8-10-26)15-24-16-23-17-25(30(2)28(32)22-5-4-6-22)18-29-27(23)31(24)19-21-11-13-33-14-12-21;1-3-28-22-6-4-17(5-7-22)12-21-14-19-13-20(24-2)15-25-23(19)26(21)16-18-8-10-27-11-9-18;6-5(7)4-2-1-3-4/h7-10,16-18,21-22H,3-6,11-15,19H2,1-2H3;4-7,13-15,18,24H,3,8-12,16H2,1-2H3;4H,1-3H2
• InChIKey: MVKLTTQJEZDIFU-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 121.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.67
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide?

The IUPAC name of cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide (CID 159682839) is cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide.

What is the SMILES notation for cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide?

The canonical SMILES for cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide is CCOc1ccc(Cc2cc3cc(N(C)C(=O)C4CCC4)cnc3n2CC2CCOCC2)cc1.CCOc1ccc(Cc2cc3cc(NC)cnc3n2CC2CCOCC2)cc1.O=C(Cl)C1CCC1.

What is the InChIKey of cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide?

The InChIKey is MVKLTTQJEZDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3.C23H29N3O2.C5H7ClO/c1-3-34-26-9-7-20(8-10-26)15-24-16-23-17-25(30(2)28(32)22-5-4-6-22)18-29-27(23)31(24)19-21-11-13-33-14-12-21;1-3-28-22-6-4-17(5-7-22)12-21-14-19-13-20(24-2)15-25-23(19)26(21)16-18-8-10-27-11-9-18;6-5(7)4-2-1-3-4/h7-10,16-18,21-22H,3-6,11-15,19H2,1-2H3;4-7,13-15,18,24H,3,8-12,16H2,1-2H3;4H,1-3H2.

What are the key properties of cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide?

cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide has a molecular weight of 959.67 g/mol, XLogP of 11.26, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutanecarbonyl chloride;2-[(4-ethoxyphenyl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-amine;N-[2-[(4-ethoxyphenyl)methyl]-1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 159682839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).