[2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C31H26ClN3O4 — CID 46103008

About [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

[2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 46103008) has the molecular formula C31H26ClN3O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 46103008
• Molecular Formula: C31H26ClN3O4
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.16
• IUPAC Name: [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccnc1Oc1ccc(Cl)cc1)C3c1ccccc1OC
• InChI: InChI=1S/C31H26ClN3O4/c1-37-21-13-14-26-25(18-21)22-15-17-35(29(28(22)34-26)23-6-3-4-8-27(23)38-2)31(36)24-7-5-16-33-30(24)39-20-11-9-19(32)10-12-20/h3-14,16,18,29,34H,15,17H2,1-2H3
• InChIKey: VQGUHNKRMLNRLO-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 46103008) is [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccnc1Oc1ccc(Cl)cc1)C3c1ccccc1OC.

What is the InChIKey of [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is VQGUHNKRMLNRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O4/c1-37-21-13-14-26-25(18-21)22-15-17-35(29(28(22)34-26)23-6-3-4-8-27(23)38-2)31(36)24-7-5-16-33-30(24)39-20-11-9-19(32)10-12-20/h3-14,16,18,29,34H,15,17H2,1-2H3.

What are the key properties of [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

[2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 540.02 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 46103008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).