1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid

C24H27ClN2O5 — CID 163330966

About 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid

1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid (PubChem CID 163330966) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid.

Molecular Properties

• Compound Name: 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid
• PubChem CID: 163330966
• Molecular Formula: C24H27ClN2O5
• Molecular Weight: 458.94 g/mol
• Exact Mass: 458.16
• IUPAC Name: 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid
• SMILES: O=C(O)C(=O)O.OC(CNCc1ccccc1)Cn1c2c(c3cccc(Cl)c31)CCCC2
• InChI: InChI=1S/C22H25ClN2O.C2H2O4/c23-20-11-6-10-19-18-9-4-5-12-21(18)25(22(19)20)15-17(26)14-24-13-16-7-2-1-3-8-16;3-1(4)2(5)6/h1-3,6-8,10-11,17,24,26H,4-5,9,12-15H2;(H,3,4)(H,5,6)
• InChIKey: VZFPIDIEUXZHRS-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 111.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.94
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?

The IUPAC name of 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid (CID 163330966) is 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid.

What is the SMILES notation for 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?

The canonical SMILES for 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(CNCc1ccccc1)Cn1c2c(c3cccc(Cl)c31)CCCC2.

What is the InChIKey of 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?

The InChIKey is VZFPIDIEUXZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O.C2H2O4/c23-20-11-6-10-19-18-9-4-5-12-21(18)25(22(19)20)15-17(26)14-24-13-16-7-2-1-3-8-16;3-1(4)2(5)6/h1-3,6-8,10-11,17,24,26H,4-5,9,12-15H2;(H,3,4)(H,5,6).

What are the key properties of 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid?

1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid has a molecular weight of 458.94 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzylamino)-3-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid is sourced from PubChem (CID 163330966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).