1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C27H27ClN2O3 — CID 3835682

About 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3835682) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 3835682
• Molecular Formula: C27H27ClN2O3
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.17
• IUPAC Name: 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: CCOc1cc(C2NCCc3c2[nH]c2ccc(OC)cc32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C27H27ClN2O3/c1-3-32-25-14-17(8-11-24(25)33-16-18-6-4-5-7-22(18)28)26-27-20(12-13-29-26)21-15-19(31-2)9-10-23(21)30-27/h4-11,14-15,26,29-30H,3,12-13,16H2,1-2H3
• InChIKey: HXGLMENZPYKXFP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 55.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	6.04
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 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3835682) is 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1cc(C2NCCc3c2[nH]c2ccc(OC)cc32)ccc1OCc1ccccc1Cl.

What is the InChIKey of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is HXGLMENZPYKXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-3-32-25-14-17(8-11-24(25)33-16-18-6-4-5-7-22(18)28)26-27-20(12-13-29-26)21-15-19(31-2)9-10-23(21)30-27/h4-11,14-15,26,29-30H,3,12-13,16H2,1-2H3.

What are the key properties of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 462.98 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3835682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).