3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid

C29H33N5O5 — CID 18791733

About 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid

3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid (PubChem CID 18791733) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid.

Molecular Properties

• Compound Name: 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid
• PubChem CID: 18791733
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid
• SMILES: COCC1=C(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1.O=C(O)C(=O)O
• InChI: InChI=1S/C27H31N5O.C2H2O4/c1-33-18-24-17-31(13-11-22(24)14-21-6-3-2-4-7-21)12-5-8-23-16-28-27-10-9-25(15-26(23)27)32-19-29-30-20-32;3-1(4)2(5)6/h2-4,6-7,9-10,15-16,19-20,28H,5,8,11-14,17-18H2,1H3;(H,3,4)(H,5,6)
• InChIKey: ALXVWHHCLIXDTH-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid?

The IUPAC name of 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid (CID 18791733) is 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid.

What is the SMILES notation for 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid?

The canonical SMILES for 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid is COCC1=C(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1.O=C(O)C(=O)O.

What is the InChIKey of 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid?

The InChIKey is ALXVWHHCLIXDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.C2H2O4/c1-33-18-24-17-31(13-11-22(24)14-21-6-3-2-4-7-21)12-5-8-23-16-28-27-10-9-25(15-26(23)27)32-19-29-30-20-32;3-1(4)2(5)6/h2-4,6-7,9-10,15-16,19-20,28H,5,8,11-14,17-18H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid?

3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid has a molecular weight of 531.61 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid is sourced from PubChem (CID 18791733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).