ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate

C28H31N5O4 — CID 70977175

IUPACethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1
InChIInChI=1S/C28H31N5O4/c1-5-36-28(35)16-29-27(34)17-37-23-8-6-7-21(13-23)18(2)30-26-15-24(31-19(3)32-26)22-10-9-20-11-12-33(4)25(20)14-22/h6-15,18H,5,16-17H2,1-4H3,(H,29,34)(H,30,31,32)
InChIKeyFTRYVSMRMPGUSY-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.17
Rot. Bonds10

About ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate

ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate (PubChem CID 70977175) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate
PubChem CID70977175
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nameethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1
InChIInChI=1S/C28H31N5O4/c1-5-36-28(35)16-29-27(34)17-37-23-8-6-7-21(13-23)18(2)30-26-15-24(31-19(3)32-26)22-10-9-20-11-12-33(4)25(20)14-22/h6-15,18H,5,16-17H2,1-4H3,(H,29,34)(H,30,31,32)
InChIKeyFTRYVSMRMPGUSY-UHFFFAOYSA-N
XLogP4.17
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate (CID 70977175) is ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate is CCOC(=O)CNC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1.
What is the InChIKey of ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate?
The InChIKey is FTRYVSMRMPGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-5-36-28(35)16-29-27(34)17-37-23-8-6-7-21(13-23)18(2)30-26-15-24(31-19(3)32-26)22-10-9-20-11-12-33(4)25(20)14-22/h6-15,18H,5,16-17H2,1-4H3,(H,29,34)(H,30,31,32).
What are the key properties of ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate?
ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate has a molecular weight of 501.59 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetyl]amino]acetate is sourced from PubChem (CID 70977175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).