2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C26H29N3O4 — CID 162806642

About 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 162806642) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

• Compound Name: 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
• PubChem CID: 162806642
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
• SMILES: COc1ccc(-c2cc(CC3CCC(O)C(CNCc4c[nH]c5ccccc45)O3)no2)cc1
• InChI: InChI=1S/C26H29N3O4/c1-31-20-8-6-17(7-9-20)25-13-19(29-33-25)12-21-10-11-24(30)26(32-21)16-27-14-18-15-28-23-5-3-2-4-22(18)23/h2-9,13,15,21,24,26-28,30H,10-12,14,16H2,1H3
• InChIKey: TTXJCDFLRQIMHO-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 92.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?

The IUPAC name of 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 162806642) is 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

What is the SMILES notation for 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?

The canonical SMILES for 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is COc1ccc(-c2cc(CC3CCC(O)C(CNCc4c[nH]c5ccccc45)O3)no2)cc1.

What is the InChIKey of 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?

The InChIKey is TTXJCDFLRQIMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-31-20-8-6-17(7-9-20)25-13-19(29-33-25)12-21-10-11-24(30)26(32-21)16-27-14-18-15-28-23-5-3-2-4-22(18)23/h2-9,13,15,21,24,26-28,30H,10-12,14,16H2,1H3.

What are the key properties of 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?

2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 447.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 162806642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).