ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C30H32Cl2N4O4 — CID 42831420

About ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42831420) has the molecular formula C30H32Cl2N4O4 and a molecular weight of 583.52 g/mol. Its IUPAC name is ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42831420
• Molecular Formula: C30H32Cl2N4O4
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.18
• IUPAC Name: ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(Cl)c(Cl)c3)n2)C1
• InChI: InChI=1S/C30H32Cl2N4O4/c1-2-39-30(38)22-6-5-12-36(17-22)29(37)27-19-40-28(34-27)18-35(16-20-9-10-24(31)25(32)14-20)13-11-21-15-33-26-8-4-3-7-23(21)26/h3-4,7-10,14-15,19,22,33H,2,5-6,11-13,16-18H2,1H3
• InChIKey: TZZFMMVLSCQBBP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 42831420) is ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccc(Cl)c(Cl)c3)n2)C1.

What is the InChIKey of ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is TZZFMMVLSCQBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O4/c1-2-39-30(38)22-6-5-12-36(17-22)29(37)27-19-40-28(34-27)18-35(16-20-9-10-24(31)25(32)14-20)13-11-21-15-33-26-8-4-3-7-23(21)26/h3-4,7-10,14-15,19,22,33H,2,5-6,11-13,16-18H2,1H3.

What are the key properties of ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 583.52 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42831420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).