ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate

C24H28FN5O3 — CID 66879965

IUPACethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(cnn2C)cc1C
InChIInChI=1S/C24H28FN5O3/c1-5-33-24(32)15-29(21-10-22-18(8-16(21)2)11-26-27(22)3)14-23(31)28(4)30-12-17-6-7-20(25)9-19(17)13-30/h6-11H,5,12-15H2,1-4H3
InChIKeyFFHIWBXZGBYQJG-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.78
Rot. Bonds7

About ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate

ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate (PubChem CID 66879965) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate
PubChem CID66879965
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Nameethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(cnn2C)cc1C
InChIInChI=1S/C24H28FN5O3/c1-5-33-24(32)15-29(21-10-22-18(8-16(21)2)11-26-27(22)3)14-23(31)28(4)30-12-17-6-7-20(25)9-19(17)13-30/h6-11H,5,12-15H2,1-4H3
InChIKeyFFHIWBXZGBYQJG-UHFFFAOYSA-N
XLogP2.78
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate (CID 66879965) is ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate is CCOC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2c(cnn2C)cc1C.
What is the InChIKey of ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate?
The InChIKey is FFHIWBXZGBYQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-5-33-24(32)15-29(21-10-22-18(8-16(21)2)11-26-27(22)3)14-23(31)28(4)30-12-17-6-7-20(25)9-19(17)13-30/h6-11H,5,12-15H2,1-4H3.
What are the key properties of ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate?
ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate has a molecular weight of 453.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 66879965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).