methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate

C21H16FN5O5 — CID 155176381

IUPACmethyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(-c3ccnc(Nc4cc([N+](=O)[O-])c(F)cc4OC)n3)c2c1
InChIInChI=1S/C21H16FN5O5/c1-31-19-8-14(22)18(27(29)30)9-17(19)26-21-23-6-5-16(25-21)13-10-24-15-4-3-11(7-12(13)15)20(28)32-2/h3-10,24H,1-2H3,(H,23,25,26)
InChIKeyIXIPQWNCTDUERG-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.21
Rot. Bonds6

About methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate

methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate (PubChem CID 155176381) has the molecular formula C21H16FN5O5 and a molecular weight of 437.39 g/mol. Its IUPAC name is methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
PubChem CID155176381
Molecular FormulaC21H16FN5O5
Molecular Weight437.39 g/mol
Exact Mass437.11
IUPAC Namemethyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(-c3ccnc(Nc4cc([N+](=O)[O-])c(F)cc4OC)n3)c2c1
InChIInChI=1S/C21H16FN5O5/c1-31-19-8-14(22)18(27(29)30)9-17(19)26-21-23-6-5-16(25-21)13-10-24-15-4-3-11(7-12(13)15)20(28)32-2/h3-10,24H,1-2H3,(H,23,25,26)
InChIKeyIXIPQWNCTDUERG-UHFFFAOYSA-N
XLogP4.21
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
CID 164855272
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 121279996
[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
CID 144908804
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 56659515
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518281
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate (CID 155176381) is methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(-c3ccnc(Nc4cc([N+](=O)[O-])c(F)cc4OC)n3)c2c1.
What is the InChIKey of methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate?
The InChIKey is IXIPQWNCTDUERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5/c1-31-19-8-14(22)18(27(29)30)9-17(19)26-21-23-6-5-16(25-21)13-10-24-15-4-3-11(7-12(13)15)20(28)32-2/h3-10,24H,1-2H3,(H,23,25,26).
What are the key properties of methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate?
methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 155176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).