2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile

C22H22ClN3O2 — CID 91565277

About 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile

2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile (PubChem CID 91565277) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile
• PubChem CID: 91565277
• Molecular Formula: C22H22ClN3O2
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.14
• IUPAC Name: 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile
• SMILES: CCOCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC#N)cc1
• InChI: InChI=1S/C22H22ClN3O2/c1-2-27-14-26-11-9-18-19-13-16(23)5-8-20(19)25-21(18)22(26)15-3-6-17(7-4-15)28-12-10-24/h3-8,13,22,25H,2,9,11-12,14H2,1H3
• InChIKey: OVEQFKIIZFRXEV-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 61.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile (CID 91565277) is 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile is CCOCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC#N)cc1.

What is the InChIKey of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile?

The InChIKey is OVEQFKIIZFRXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-27-14-26-11-9-18-19-13-16(23)5-8-20(19)25-21(18)22(26)15-3-6-17(7-4-15)28-12-10-24/h3-8,13,22,25H,2,9,11-12,14H2,1H3.

What are the key properties of 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile?

2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile has a molecular weight of 395.89 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-2-(ethoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]acetonitrile is sourced from PubChem (CID 91565277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).