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

C30H33N3O5 — CID 88994914

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

(4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994914) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88994914
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(N)cc34)[C@@H]2c2ccc(OCC(C)(CO)CO)cc2)cc1
• InChI: InChI=1S/C30H33N3O5/c1-19-3-8-23(9-4-19)38-29(36)33-14-13-24-25-15-21(31)7-12-26(25)32-27(24)28(33)20-5-10-22(11-6-20)37-18-30(2,16-34)17-35/h3-12,15,28,32,34-35H,13-14,16-18,31H2,1-2H3/t28-/m0/s1
• InChIKey: MLYVRXGYAOLIPC-NDEPHWFRSA-N
• XLogP: 4.57
• TPSA: 121.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88994914) is (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(N)cc34)[C@@H]2c2ccc(OCC(C)(CO)CO)cc2)cc1.

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

The InChIKey is MLYVRXGYAOLIPC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19-3-8-23(9-4-19)38-29(36)33-14-13-24-25-15-21(31)7-12-26(25)32-27(24)28(33)20-5-10-22(11-6-20)37-18-30(2,16-34)17-35/h3-12,15,28,32,34-35H,13-14,16-18,31H2,1-2H3/t28-/m0/s1.

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

(4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) (1S)-6-amino-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).