ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate

C30H28F2N4O3 — CID 167505409

IUPACethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(Cc2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C)ccc3F)nn2C)c1
InChIInChI=1S/C30H28F2N4O3/c1-4-38-28(37)11-8-19-6-5-7-20(14-19)15-27-34-30(35-36(27)3)23-16-21(9-10-24(23)31)39-29-18(2)22-12-13-33-26(22)17-25(29)32/h5-7,9-10,12-14,16-17,33H,4,8,11,15H2,1-3H3
InChIKeyVBEXKARXWIHDHC-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.43
Rot. Bonds9

About ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate

ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate (PubChem CID 167505409) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate
PubChem CID167505409
Molecular FormulaC30H28F2N4O3
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Nameethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(Cc2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C)ccc3F)nn2C)c1
InChIInChI=1S/C30H28F2N4O3/c1-4-38-28(37)11-8-19-6-5-7-20(14-19)15-27-34-30(35-36(27)3)23-16-21(9-10-24(23)31)39-29-18(2)22-12-13-33-26(22)17-25(29)32/h5-7,9-10,12-14,16-17,33H,4,8,11,15H2,1-3H3
InChIKeyVBEXKARXWIHDHC-UHFFFAOYSA-N
XLogP6.43
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate (CID 167505409) is ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate is CCOC(=O)CCc1cccc(Cc2nc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C)ccc3F)nn2C)c1.
What is the InChIKey of ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate?
The InChIKey is VBEXKARXWIHDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-4-38-28(37)11-8-19-6-5-7-20(14-19)15-27-34-30(35-36(27)3)23-16-21(9-10-24(23)31)39-29-18(2)22-12-13-33-26(22)17-25(29)32/h5-7,9-10,12-14,16-17,33H,4,8,11,15H2,1-3H3.
What are the key properties of ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate?
ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate has a molecular weight of 530.58 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[5-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-2-methyl-1,2,4-triazol-3-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 167505409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).