ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate

C26H23FN6O4 — CID 22060513

IUPACethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5[nH]c(C(=O)OCC)cc5c4)n3)ccc2[nH]1
InChIInChI=1S/C26H23FN6O4/c1-3-36-24(34)21-11-14-9-16(5-7-19(14)31-21)29-23-18(27)13-28-26(33-23)30-17-6-8-20-15(10-17)12-22(32-20)25(35)37-4-2/h5-13,31-32H,3-4H2,1-2H3,(H2,28,29,30,33)
InChIKeyXRYFMWSOFOODIQ-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.42
Rot. Bonds8

About ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate

ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate (PubChem CID 22060513) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate
PubChem CID22060513
Molecular FormulaC26H23FN6O4
Molecular Weight502.51 g/mol
Exact Mass502.18
IUPAC Nameethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5[nH]c(C(=O)OCC)cc5c4)n3)ccc2[nH]1
InChIInChI=1S/C26H23FN6O4/c1-3-36-24(34)21-11-14-9-16(5-7-19(14)31-21)29-23-18(27)13-28-26(33-23)30-17-6-8-20-15(10-17)12-22(32-20)25(35)37-4-2/h5-13,31-32H,3-4H2,1-2H3,(H2,28,29,30,33)
InChIKeyXRYFMWSOFOODIQ-UHFFFAOYSA-N
XLogP5.42
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate (CID 22060513) is ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5[nH]c(C(=O)OCC)cc5c4)n3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate?
The InChIKey is XRYFMWSOFOODIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-3-36-24(34)21-11-14-9-16(5-7-19(14)31-21)29-23-18(27)13-28-26(33-23)30-17-6-8-20-15(10-17)12-22(32-20)25(35)37-4-2/h5-13,31-32H,3-4H2,1-2H3,(H2,28,29,30,33).
What are the key properties of ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate has a molecular weight of 502.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 22060513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).