ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate

C26H25F2N3O4 — CID 59762303

IUPACethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ncco3)c2c1
InChIInChI=1S/C26H25F2N3O4/c1-4-34-26(33)17-6-7-18-21(12-17)31(14-22-29-9-10-35-22)24(15(2)3)23(18)25(32)30-13-16-5-8-19(27)20(28)11-16/h5-12,15H,4,13-14H2,1-3H3,(H,30,32)
InChIKeyZUZPVTWCACTUTI-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.19
Rot. Bonds8

About ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate

ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate (PubChem CID 59762303) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate
PubChem CID59762303
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Nameethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ncco3)c2c1
InChIInChI=1S/C26H25F2N3O4/c1-4-34-26(33)17-6-7-18-21(12-17)31(14-22-29-9-10-35-22)24(15(2)3)23(18)25(32)30-13-16-5-8-19(27)20(28)11-16/h5-12,15H,4,13-14H2,1-3H3,(H,30,32)
InChIKeyZUZPVTWCACTUTI-UHFFFAOYSA-N
XLogP5.19
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate?
The IUPAC name of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate (CID 59762303) is ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate.
What is the SMILES notation for ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate?
The canonical SMILES for ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate is CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ncco3)c2c1.
What is the InChIKey of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate?
The InChIKey is ZUZPVTWCACTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-4-34-26(33)17-6-7-18-21(12-17)31(14-22-29-9-10-35-22)24(15(2)3)23(18)25(32)30-13-16-5-8-19(27)20(28)11-16/h5-12,15H,4,13-14H2,1-3H3,(H,30,32).
What are the key properties of ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate?
ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-difluorophenyl)methylcarbamoyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-6-carboxylate is sourced from PubChem (CID 59762303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).