ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate

C30H27N3O4 — CID 5461476

IUPACethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2cnc(CNC(=O)C(C)(c3ccccc3)c3ccccc3)o2)c2ccccc21
InChIInChI=1S/C30H27N3O4/c1-3-36-29(35)33-20-24(23-16-10-11-17-25(23)33)26-18-31-27(37-26)19-32-28(34)30(2,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-18,20H,3,19H2,1-2H3,(H,32,34)
InChIKeyBYVINHSPJLKANF-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.92
Rot. Bonds7

About ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate

ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate (PubChem CID 5461476) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate
PubChem CID5461476
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Nameethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2cnc(CNC(=O)C(C)(c3ccccc3)c3ccccc3)o2)c2ccccc21
InChIInChI=1S/C30H27N3O4/c1-3-36-29(35)33-20-24(23-16-10-11-17-25(23)33)26-18-31-27(37-26)19-32-28(34)30(2,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-18,20H,3,19H2,1-2H3,(H,32,34)
InChIKeyBYVINHSPJLKANF-UHFFFAOYSA-N
XLogP5.92
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 507819
CID 507819
CID 507826
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CID 507881
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CID 5280240
CID 5280240
CID 15958911
CID 15958911
CID 15958920
CID 15958920
CID 955329
CID 955329
CID 10023279
CID 10023279
CID 10072967
CID 10072967
CID 10341169
CID 10341169
CID 10455511
CID 10455511
CID 15958730
CID 15958730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate?
The IUPAC name of ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate (CID 5461476) is ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate?
The canonical SMILES for ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate is CCOC(=O)n1cc(-c2cnc(CNC(=O)C(C)(c3ccccc3)c3ccccc3)o2)c2ccccc21.
What is the InChIKey of ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate?
The InChIKey is BYVINHSPJLKANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-3-36-29(35)33-20-24(23-16-10-11-17-25(23)33)26-18-31-27(37-26)19-32-28(34)30(2,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-18,20H,3,19H2,1-2H3,(H,32,34).
What are the key properties of ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate?
ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate is sourced from PubChem (CID 5461476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).