(1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C26H26ClN2O2+ — CID 1427165

About (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 1427165) has the molecular formula C26H26ClN2O2+ and a molecular weight of 433.96 g/mol. Its IUPAC name is (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

• Compound Name: (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
• PubChem CID: 1427165
• Molecular Formula: C26H26ClN2O2+
• Molecular Weight: 433.96 g/mol
• Exact Mass: 433.17
• IUPAC Name: (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
• SMILES: CCOc1cc([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H25ClN2O2/c1-2-30-24-15-17(11-12-23(24)31-16-18-7-3-5-9-21(18)27)25-26-20(13-14-28-25)19-8-4-6-10-22(19)29-26/h3-12,15,25,28-29H,2,13-14,16H2,1H3/p+1/t25-/m1/s1
• InChIKey: RXXKBFWBKYKLPJ-RUZDIDTESA-O
• XLogP: 5.01
• TPSA: 50.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.96
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

The IUPAC name of (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 1427165) is (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

What is the SMILES notation for (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

The canonical SMILES for (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is CCOc1cc([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1Cl.

What is the InChIKey of (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

The InChIKey is RXXKBFWBKYKLPJ-RUZDIDTESA-O. The full InChI is InChI=1S/C26H25ClN2O2/c1-2-30-24-15-17(11-12-23(24)31-16-18-7-3-5-9-21(18)27)25-26-20(13-14-28-25)19-8-4-6-10-22(19)29-26/h3-12,15,25,28-29H,2,13-14,16H2,1H3/p+1/t25-/m1/s1.

What are the key properties of (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

(1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 433.96 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 1427165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).