N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide

C30H29FN4O3 — CID 46000428

About N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46000428) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 46000428
• Molecular Formula: C30H29FN4O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
• SMILES: COc1ccccc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1
• InChI: InChI=1S/C30H29FN4O3/c1-37-28-9-5-2-6-23(28)18-35(15-14-22-17-32-26-8-4-3-7-25(22)26)19-29-34-27(20-38-29)30(36)33-16-21-10-12-24(31)13-11-21/h2-13,17,20,32H,14-16,18-19H2,1H3,(H,33,36)
• InChIKey: QLEXNAKAWXFNDT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 46000428) is N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is COc1ccccc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccc(F)cc2)co1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is QLEXNAKAWXFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-37-28-9-5-2-6-23(28)18-35(15-14-22-17-32-26-8-4-3-7-25(22)26)19-29-34-27(20-38-29)30(36)33-16-21-10-12-24(31)13-11-21/h2-13,17,20,32H,14-16,18-19H2,1H3,(H,33,36).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?

N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).