(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C25H21BrN2O2 — CID 1019699

About (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 1019699) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 1019699
• Molecular Formula: C25H21BrN2O2
• Molecular Weight: 461.36 g/mol
• Exact Mass: 460.08
• IUPAC Name: (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1
• InChI: InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1
• InChIKey: IHYVKBVHQBRKTD-XMMPIXPASA-N
• XLogP: 5.73
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.36
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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 (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 1019699) is (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

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

The canonical SMILES for (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1.

What is the InChIKey of (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is IHYVKBVHQBRKTD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1.

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

(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 461.36 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 1019699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).