methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H32N4O5 — CID 45164273

About methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164273) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45164273
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC(C)CCO)cc12
• InChI: InChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31)
• InChIKey: FXMDYZYQZRZHKH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164273) is methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC(C)CCO)cc12.

What is the InChIKey of methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is FXMDYZYQZRZHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31).

What are the key properties of methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).