methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

C33H30N4O5 — CID 45159348

About methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159348) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45159348
• Molecular Formula: C33H30N4O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.22
• IUPAC Name: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n1Cc1ccco1
• InChI: InChI=1S/C33H30N4O5/c1-33(2,40)16-15-22-11-13-23(14-12-22)19-34-25-18-27-28(36-31(38)24-8-5-4-6-9-24)29(32(39)41-3)37(30(27)35-20-25)21-26-10-7-17-42-26/h4-14,17-18,20,34,40H,19,21H2,1-3H3,(H,36,38)
• InChIKey: UPELFXIQWKEEHL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159348) is methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n1Cc1ccco1.

What is the InChIKey of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UPELFXIQWKEEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-33(2,40)16-15-22-11-13-23(14-12-22)19-34-25-18-27-28(36-31(38)24-8-5-4-6-9-24)29(32(39)41-3)37(30(27)35-20-25)21-26-10-7-17-42-26/h4-14,17-18,20,34,40H,19,21H2,1-3H3,(H,36,38).

What are the key properties of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).