9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

C31H33BrN2O — CID 19435670

About 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19435670) has the molecular formula C31H33BrN2O and a molecular weight of 529.52 g/mol. Its IUPAC name is 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

• Compound Name: 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
• PubChem CID: 19435670
• Molecular Formula: C31H33BrN2O
• Molecular Weight: 529.52 g/mol
• Exact Mass: 528.18
• IUPAC Name: 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
• SMILES: COc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4ccc(Br)cc24)C3)c1
• InChI: InChI=1S/C31H33BrN2O/c1-33-29-12-11-25(32)19-28(29)27-18-24-21-34(15-13-22-7-4-3-5-8-22)16-14-31(24,20-30(27)33)23-9-6-10-26(17-23)35-2/h3-12,17,19,24H,13-16,18,20-21H2,1-2H3
• InChIKey: ILNCESXKJSSCOP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

The IUPAC name of 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19435670) is 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

What is the SMILES notation for 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

The canonical SMILES for 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is COc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4ccc(Br)cc24)C3)c1.

What is the InChIKey of 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

The InChIKey is ILNCESXKJSSCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O/c1-33-29-12-11-25(32)19-28(29)27-18-24-21-34(15-13-22-7-4-3-5-8-22)16-14-31(24,20-30(27)33)23-9-6-10-26(17-23)35-2/h3-12,17,19,24H,13-16,18,20-21H2,1-2H3.

What are the key properties of 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 529.52 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19435670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).