methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C27H31N5O3 — CID 26144684

About methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26144684) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26144684
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H31N5O3/c1-17(2)8-7-12-28-20-14-22-24(31-18(3)33)25(27(34)35-4)32(26(22)30-16-20)13-11-19-15-29-23-10-6-5-9-21(19)23/h5-10,14-17,28-29H,11-13H2,1-4H3,(H,31,33)/b8-7+
• InChIKey: HXCWDFKLDMYETK-BQYQJAHWSA-N
• XLogP: 5.13
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26144684) is methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1c[nH]c2ccccc12.

What is the InChIKey of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is HXCWDFKLDMYETK-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17(2)8-7-12-28-20-14-22-24(31-18(3)33)25(27(34)35-4)32(26(22)30-16-20)13-11-19-15-29-23-10-6-5-9-21(19)23/h5-10,14-17,28-29H,11-13H2,1-4H3,(H,31,33)/b8-7+.

What are the key properties of methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(E)-4-methylpent-2-enyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26144684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).