phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H32N2O5 — CID 90896911

About phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90896911) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 90896911
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccccc1)C3c1ccc(OCC(C)(CO)CO)cc1
• InChI: InChI=1S/C30H32N2O5/c1-20-8-13-26-25(16-20)24-14-15-32(29(35)37-23-6-4-3-5-7-23)28(27(24)31-26)21-9-11-22(12-10-21)36-19-30(2,17-33)18-34/h3-13,16,28,31,33-34H,14-15,17-19H2,1-2H3
• InChIKey: RFGOYQZOQKHRMP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90896911) is phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccccc1)C3c1ccc(OCC(C)(CO)CO)cc1.

What is the InChIKey of phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is RFGOYQZOQKHRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20-8-13-26-25(16-20)24-14-15-32(29(35)37-23-6-4-3-5-7-23)28(27(24)31-26)21-9-11-22(12-10-21)36-19-30(2,17-33)18-34/h3-13,16,28,31,33-34H,14-15,17-19H2,1-2H3.

What are the key properties of phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90896911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).