ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate

C55H60N14O6 — CID 160859770

About ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate

ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate (PubChem CID 160859770) has the molecular formula C55H60N14O6 and a molecular weight of 1013.18 g/mol. Its IUPAC name is ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate
• PubChem CID: 160859770
• Molecular Formula: C55H60N14O6
• Molecular Weight: 1013.18 g/mol
• Exact Mass: 1012.48
• IUPAC Name: ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate
• SMILES: [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5nc(C)c(C(=O)OCC)o5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5nc(C)c(C(=O)OCC)o5)cn4)CC3)c2c1
• InChI: InChI=1S/C28H31N7O3.C27H29N7O3/c1-4-37-27(36)25-19(2)33-26(38-25)21-17-31-28(32-18-21)35-13-11-34(12-14-35)10-6-5-7-20-16-30-24-9-8-22(29-3)15-23(20)24;1-4-36-26(35)24-18(2)32-25(37-24)20-16-30-27(31-17-20)34-12-10-33(11-13-34)9-5-6-19-15-29-23-8-7-21(28-3)14-22(19)23/h8-9,15-18,30H,4-7,10-14H2,1-2H3;7-8,14-17,29H,4-6,9-13H2,1-2H3
• InChIKey: SKIGAPWEUDJBHN-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 209.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.18
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate (CID 160859770) is ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate?

The canonical SMILES for ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5nc(C)c(C(=O)OCC)o5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5nc(C)c(C(=O)OCC)o5)cn4)CC3)c2c1.

What is the InChIKey of ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate?

The InChIKey is SKIGAPWEUDJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3.C27H29N7O3/c1-4-37-27(36)25-19(2)33-26(38-25)21-17-31-28(32-18-21)35-13-11-34(12-14-35)10-6-5-7-20-16-30-24-9-8-22(29-3)15-23(20)24;1-4-36-26(35)24-18(2)32-25(37-24)20-16-30-27(31-17-20)34-12-10-33(11-13-34)9-5-6-19-15-29-23-8-7-21(28-3)14-22(19)23/h8-9,15-18,30H,4-7,10-14H2,1-2H3;7-8,14-17,29H,4-6,9-13H2,1-2H3.

What are the key properties of ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate?

ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 1013.18 g/mol, XLogP of 9.20, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 160859770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).