N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid

C31H39N5O4 — CID 20642431

About N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid

N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid (PubChem CID 20642431) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid
• PubChem CID: 20642431
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid
• SMILES: CC(CN(C)C1CCC(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1.O=C(O)C(=O)O
• InChI: InChI=1S/C29H37N5.C2H2O4/c1-22(24-8-4-3-5-9-24)19-33(2)26-13-11-23(12-14-26)7-6-10-25-18-30-29-16-15-27(17-28(25)29)34-20-31-32-21-34;3-1(4)2(5)6/h3-5,8-9,15-18,20-23,26,30H,6-7,10-14,19H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: PEJIUVAXYHTEOO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 124.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid?

The IUPAC name of N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid (CID 20642431) is N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid.

What is the SMILES notation for N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid?

The canonical SMILES for N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid is CC(CN(C)C1CCC(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1.O=C(O)C(=O)O.

What is the InChIKey of N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid?

The InChIKey is PEJIUVAXYHTEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5.C2H2O4/c1-22(24-8-4-3-5-9-24)19-33(2)26-13-11-23(12-14-26)7-6-10-25-18-30-29-16-15-27(17-28(25)29)34-20-31-32-21-34;3-1(4)2(5)6/h3-5,8-9,15-18,20-23,26,30H,6-7,10-14,19H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid?

N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid has a molecular weight of 545.68 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(2-phenylpropyl)-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]cyclohexan-1-amine;oxalic acid is sourced from PubChem (CID 20642431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).