(2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H35N3O5 — CID 87653358

About (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87653358) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 87653358
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCCn2ccc3ccc(/C(=N\OC)C4CCCCC4)nc32)cc1)C(=O)O
• InChI: InChI=1S/C28H35N3O5/c1-3-35-25(28(32)33)19-20-9-12-23(13-10-20)36-18-17-31-16-15-22-11-14-24(29-27(22)31)26(30-34-2)21-7-5-4-6-8-21/h9-16,21,25H,3-8,17-19H2,1-2H3,(H,32,33)/b30-26-/t25-/m0/s1
• InChIKey: JZCRBSJTJOYZJF-YVARBQMLSA-N
• XLogP: 5.08
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 87653358) is (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCn2ccc3ccc(/C(=N\OC)C4CCCCC4)nc32)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is JZCRBSJTJOYZJF-YVARBQMLSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-3-35-25(28(32)33)19-20-9-12-23(13-10-20)36-18-17-31-16-15-22-11-14-24(29-27(22)31)26(30-34-2)21-7-5-4-6-8-21/h9-16,21,25H,3-8,17-19H2,1-2H3,(H,32,33)/b30-26-/t25-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 493.60 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[6-[(Z)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87653358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).