methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate

C31H27ClN2O5 — CID 54580445

About methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate

methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate (PubChem CID 54580445) has the molecular formula C31H27ClN2O5 and a molecular weight of 543.02 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate
• PubChem CID: 54580445
• Molecular Formula: C31H27ClN2O5
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.16
• IUPAC Name: methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate
• SMILES: COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc12
• InChI: InChI=1S/C31H27ClN2O5/c1-19-25(18-29(35)37-3)26-17-24(13-14-28(26)34(19)31(36)22-9-11-23(32)12-10-22)38-16-15-27-20(2)39-30(33-27)21-7-5-4-6-8-21/h4-14,17H,15-16,18H2,1-3H3
• InChIKey: YCSNDVZQLOQWPU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 83.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate?

The IUPAC name of methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate (CID 54580445) is methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate?

The canonical SMILES for methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate is COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc12.

What is the InChIKey of methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate?

The InChIKey is YCSNDVZQLOQWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O5/c1-19-25(18-29(35)37-3)26-17-24(13-14-28(26)34(19)31(36)22-9-11-23(32)12-10-22)38-16-15-27-20(2)39-30(33-27)21-7-5-4-6-8-21/h4-14,17H,15-16,18H2,1-3H3.

What are the key properties of methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate?

methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate has a molecular weight of 543.02 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(4-chlorobenzoyl)-2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-3-yl]acetate is sourced from PubChem (CID 54580445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).