1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone

C33H41N3O2 — CID 175988743

About 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone

1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 175988743) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
• PubChem CID: 175988743
• Molecular Formula: C33H41N3O2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.32
• IUPAC Name: 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone
• SMILES: CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CO
• InChI: InChI=1S/C33H41N3O2/c1-2-3-6-26-16-28-27-7-4-5-8-29(27)34-31(28)32(36(26)30(38)20-37)24-9-11-25(12-10-24)35-33-17-21-13-22(18-33)15-23(14-21)19-33/h4-5,7-12,21-23,26,32,34-35,37H,2-3,6,13-20H2,1H3/t21?,22?,23?,26-,32-,33?/m0/s1
• InChIKey: SFPWWXPHYUCFOL-NHUFWROJSA-N
• XLogP: 6.57
• TPSA: 68.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
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 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone (CID 175988743) is 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone is CCCC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(NC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CO.

What is the InChIKey of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone?

The InChIKey is SFPWWXPHYUCFOL-NHUFWROJSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-2-3-6-26-16-28-27-7-4-5-8-29(27)34-31(28)32(36(26)30(38)20-37)24-9-11-25(12-10-24)35-33-17-21-13-22(18-33)15-23(14-21)19-33/h4-5,7-12,21-23,26,32,34-35,37H,2-3,6,13-20H2,1H3/t21?,22?,23?,26-,32-,33?/m0/s1.

What are the key properties of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone?

1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 511.71 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 175988743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).