methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C27H32N2O9 — CID 162820292

About methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 162820292) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 162820292
• Molecular Formula: C27H32N2O9
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1=NCCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C27H32N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,20,22-24,26-27,29-33H,1,8-11H2,2H3
• InChIKey: KWPBQSXTICIPDO-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 163.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 162820292) is methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1=NCCc2c1[nH]c1ccccc21.

What is the InChIKey of methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is KWPBQSXTICIPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,20,22-24,26-27,29-33H,1,8-11H2,2H3.

What are the key properties of methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 0.55, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 162820292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).