ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate

C23H22FN5O4 — CID 22060274

IUPACethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(Nc3ncc(F)c(Nc4cc(OC)cc(OC)c4)n3)c2[nH]1
InChIInChI=1S/C23H22FN5O4/c1-4-33-22(30)19-8-13-6-5-7-18(20(13)27-19)28-23-25-12-17(24)21(29-23)26-14-9-15(31-2)11-16(10-14)32-3/h5-12,27H,4H2,1-3H3,(H2,25,26,28,29)
InChIKeyUJJWAJUJTYPRGA-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.78
Rot. Bonds8

About ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate

ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate (PubChem CID 22060274) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate
PubChem CID22060274
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Nameethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cccc(Nc3ncc(F)c(Nc4cc(OC)cc(OC)c4)n3)c2[nH]1
InChIInChI=1S/C23H22FN5O4/c1-4-33-22(30)19-8-13-6-5-7-18(20(13)27-19)28-23-25-12-17(24)21(29-23)26-14-9-15(31-2)11-16(10-14)32-3/h5-12,27H,4H2,1-3H3,(H2,25,26,28,29)
InChIKeyUJJWAJUJTYPRGA-UHFFFAOYSA-N
XLogP4.78
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate (CID 22060274) is ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cccc(Nc3ncc(F)c(Nc4cc(OC)cc(OC)c4)n3)c2[nH]1.
What is the InChIKey of ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate?
The InChIKey is UJJWAJUJTYPRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-4-33-22(30)19-8-13-6-5-7-18(20(13)27-19)28-23-25-12-17(24)21(29-23)26-14-9-15(31-2)11-16(10-14)32-3/h5-12,27H,4H2,1-3H3,(H2,25,26,28,29).
What are the key properties of ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate?
ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-(3,5-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 22060274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).