ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate

C28H30N6O5 — CID 126009154

About ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 126009154) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
• PubChem CID: 126009154
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H30N6O5/c1-3-38-26(35)16-34-19(2)23(22-11-7-8-12-25(22)34)15-31-33-27(36)24(13-21-14-29-18-30-21)32-28(37)39-17-20-9-5-4-6-10-20/h4-12,14-15,18,24H,3,13,16-17H2,1-2H3,(H,29,30)(H,32,37)(H,33,36)/b31-15-/t24-/m0/s1
• InChIKey: OMKMBYJVKYJHIH-COXVRVBQSA-N
• XLogP: 3.22
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate (CID 126009154) is ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?

The InChIKey is OMKMBYJVKYJHIH-COXVRVBQSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-3-38-26(35)16-34-19(2)23(22-11-7-8-12-25(22)34)15-31-33-27(36)24(13-21-14-29-18-30-21)32-28(37)39-17-20-9-5-4-6-10-20/h4-12,14-15,18,24H,3,13,16-17H2,1-2H3,(H,29,30)(H,32,37)(H,33,36)/b31-15-/t24-/m0/s1.

What are the key properties of ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate?

ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 530.59 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(Z)-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 126009154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).