methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C29H34N2O7 — CID 6669571

About methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6669571) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6669571
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C=C(C(=O)NCCc3c[nH]c4ccc(OC)cc34)O[C@@H](OCCCCO)C2)cc1
• InChI: InChI=1S/C29H34N2O7/c1-35-23-9-10-25-24(17-23)21(18-31-25)11-12-30-28(33)26-15-22(16-27(38-26)37-14-4-3-13-32)19-5-7-20(8-6-19)29(34)36-2/h5-10,15,17-18,22,27,31-32H,3-4,11-14,16H2,1-2H3,(H,30,33)/t22-,27+/m0/s1
• InChIKey: BJTJISYYOPMMTI-WXVAWEFUSA-N
• XLogP: 3.83
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6669571) is methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@H]2C=C(C(=O)NCCc3c[nH]c4ccc(OC)cc34)O[C@@H](OCCCCO)C2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is BJTJISYYOPMMTI-WXVAWEFUSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-35-23-9-10-25-24(17-23)21(18-31-25)11-12-30-28(33)26-15-22(16-27(38-26)37-14-4-3-13-32)19-5-7-20(8-6-19)29(34)36-2/h5-10,15,17-18,22,27,31-32H,3-4,11-14,16H2,1-2H3,(H,30,33)/t22-,27+/m0/s1.

What are the key properties of methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 522.60 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6669571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).