3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

C28H27BrN2O — CID 22846948

About 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol (PubChem CID 22846948) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol.

Molecular Properties

• Compound Name: 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
• PubChem CID: 22846948
• Molecular Formula: C28H27BrN2O
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.13
• IUPAC Name: 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
• SMILES: Oc1cccc([C@@]23CCN(Cc4ccccc4)CC2Cc2c([nH]c4c(Br)cccc24)C3)c1
• InChI: InChI=1S/C28H27BrN2O/c29-25-11-5-10-23-24-15-21-18-31(17-19-6-2-1-3-7-19)13-12-28(21,16-26(24)30-27(23)25)20-8-4-9-22(32)14-20/h1-11,14,21,30,32H,12-13,15-18H2/t21?,28-/m0/s1
• InChIKey: OWDCEYGDCJRFOM-QVWGJOIVSA-N
• XLogP: 6.19
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

The IUPAC name of 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol (CID 22846948) is 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol.

What is the SMILES notation for 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

The canonical SMILES for 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol is Oc1cccc([C@@]23CCN(Cc4ccccc4)CC2Cc2c([nH]c4c(Br)cccc24)C3)c1.

What is the InChIKey of 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

The InChIKey is OWDCEYGDCJRFOM-QVWGJOIVSA-N. The full InChI is InChI=1S/C28H27BrN2O/c29-25-11-5-10-23-24-15-21-18-31(17-19-6-2-1-3-7-19)13-12-28(21,16-26(24)30-27(23)25)20-8-4-9-22(32)14-20/h1-11,14,21,30,32H,12-13,15-18H2/t21?,28-/m0/s1.

What are the key properties of 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?

3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol has a molecular weight of 487.44 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol is sourced from PubChem (CID 22846948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).