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

C29H35FN6O2 — CID 142579570

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

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 142579570) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 142579570
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CN1CCN(CCNC(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C29H35FN6O2/c1-34-14-16-35(17-15-34)13-11-31-29(37)27-21-38-28(33-27)20-36(19-22-6-8-24(30)9-7-22)12-10-23-18-32-26-5-3-2-4-25(23)26/h2-9,18,21,32H,10-17,19-20H2,1H3,(H,31,37)
• InChIKey: GVIJNQGMGRMHFW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 80.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide (CID 142579570) is 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide is CN1CCN(CCNC(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(F)cc3)n2)CC1.

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

The InChIKey is GVIJNQGMGRMHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-34-14-16-35(17-15-34)13-11-31-29(37)27-21-38-28(33-27)20-36(19-22-6-8-24(30)9-7-22)12-10-23-18-32-26-5-3-2-4-25(23)26/h2-9,18,21,32H,10-17,19-20H2,1H3,(H,31,37).

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

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142579570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).