methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C29H30N4O6 — CID 45163244

About methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163244) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45163244
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3ccc4c(c3)OCO4)cc12
• InChI: InChI=1S/C29H30N4O6/c1-36-17-25(34)32-26-22-14-21(30-15-20-10-11-23-24(13-20)39-18-38-23)16-31-28(22)33(27(26)29(35)37-2)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,30H,6,9,12,15,17-18H2,1-2H3,(H,32,34)
• InChIKey: SASOPJDJWBIONC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163244) is methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3ccc4c(c3)OCO4)cc12.

What is the InChIKey of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is SASOPJDJWBIONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-36-17-25(34)32-26-22-14-21(30-15-20-10-11-23-24(13-20)39-18-38-23)16-31-28(22)33(27(26)29(35)37-2)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,16,30H,6,9,12,15,17-18H2,1-2H3,(H,32,34).

What are the key properties of methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).