2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol

C27H28N2O3 — CID 25304414

About 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol

2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol (PubChem CID 25304414) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
• PubChem CID: 25304414
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
• SMILES: COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccc(OCCO)c1
• InChI: InChI=1S/C27H28N2O3/c1-31-25-12-5-3-10-23(25)27-26-22(21-9-2-4-11-24(21)28-26)13-14-29(27)18-19-7-6-8-20(17-19)32-16-15-30/h2-12,17,27-28,30H,13-16,18H2,1H3/t27-/m1/s1
• InChIKey: SCONMCJAVGMQLX-HHHXNRCGSA-N
• XLogP: 4.70
• TPSA: 57.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?

The IUPAC name of 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol (CID 25304414) is 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol.

What is the SMILES notation for 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?

The canonical SMILES for 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol is COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccc(OCCO)c1.

What is the InChIKey of 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?

The InChIKey is SCONMCJAVGMQLX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-25-12-5-3-10-23(25)27-26-22(21-9-2-4-11-24(21)28-26)13-14-29(27)18-19-7-6-8-20(17-19)32-16-15-30/h2-12,17,27-28,30H,13-16,18H2,1H3/t27-/m1/s1.

What are the key properties of 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol?

2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol has a molecular weight of 428.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1R)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 25304414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).