[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate

C28H30N2O7 — CID 6709834

About [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate

[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate (PubChem CID 6709834) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate
• PubChem CID: 6709834
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate
• SMILES: COCCOCOc1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](COC(=O)c1ccccc1)N2
• InChI: InChI=1S/C28H30N2O7/c1-33-14-15-34-19-37-22-12-13-24-23(16-22)26(30-28(32)36-17-20-8-4-2-5-9-20)25(29-24)18-35-27(31)21-10-6-3-7-11-21/h2-13,16,25-26,29H,14-15,17-19H2,1H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: QHWLQWZHUOHKQG-FTJBHMTQSA-N
• XLogP: 4.30
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate?

The IUPAC name of [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate (CID 6709834) is [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate is COCCOCOc1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](COC(=O)c1ccccc1)N2.

What is the InChIKey of [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate?

The InChIKey is QHWLQWZHUOHKQG-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-33-14-15-34-19-37-22-12-13-24-23(16-22)26(30-28(32)36-17-20-8-4-2-5-9-20)25(29-24)18-35-27(31)21-10-6-3-7-11-21/h2-13,16,25-26,29H,14-15,17-19H2,1H3,(H,30,32)/t25-,26+/m1/s1.

What are the key properties of [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate?

[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate has a molecular weight of 506.56 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate is sourced from PubChem (CID 6709834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).