[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone

C₃₀H₃₀ClN₃O₃ — CID 155561846

About [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone

[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone (PubChem CID 155561846) has the molecular formula C₃₀H₃₀ClN₃O₃ and a molecular weight of 516.04 g/mol. Its IUPAC name is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
• PubChem CID: 155561846
• Molecular Formula: C₃₀H₃₀ClN₃O₃
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.20
• IUPAC Name: [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2cccc(CN3CCOCC3)c2)cc1
• InChI: InChI=1S/C30H30ClN3O3/c1-36-24-8-5-21(6-9-24)29-28-25(26-18-23(31)7-10-27(26)32-28)11-12-34(29)30(35)22-4-2-3-20(17-22)19-33-13-15-37-16-14-33/h2-10,17-18,29,32H,11-16,19H2,1H3
• InChIKey: JJSULASEFNWXIH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.45
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 [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?

The IUPAC name of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone (CID 155561846) is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone.

What is the SMILES notation for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?

The canonical SMILES for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2cccc(CN3CCOCC3)c2)cc1.

What is the InChIKey of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?

The InChIKey is JJSULASEFNWXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-36-24-8-5-21(6-9-24)29-28-25(26-18-23(31)7-10-27(26)32-28)11-12-34(29)30(35)22-4-2-3-20(17-22)19-33-13-15-37-16-14-33/h2-10,17-18,29,32H,11-16,19H2,1H3.

What are the key properties of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?

[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 516.04 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 155561846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155561846 — identifiers, structure, computed properties (public domain)

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