ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate

C28H28N4O5 — CID 2180555

IUPACethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(Oc3ncnc(C4CCCCC4)c3[N+](=O)[O-])cc12
InChIInChI=1S/C28H28N4O5/c1-3-36-28(33)24-18(2)31(20-12-8-5-9-13-20)23-15-14-21(16-22(23)24)37-27-26(32(34)35)25(29-17-30-27)19-10-6-4-7-11-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3
InChIKeyZUNNZLXPFAARIC-UHFFFAOYSA-N
MW500.56 g/mol
LogP6.65
Rot. Bonds7

About ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate

ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate (PubChem CID 2180555) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate
PubChem CID2180555
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Nameethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(Oc3ncnc(C4CCCCC4)c3[N+](=O)[O-])cc12
InChIInChI=1S/C28H28N4O5/c1-3-36-28(33)24-18(2)31(20-12-8-5-9-13-20)23-15-14-21(16-22(23)24)37-27-26(32(34)35)25(29-17-30-27)19-10-6-4-7-11-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3
InChIKeyZUNNZLXPFAARIC-UHFFFAOYSA-N
XLogP6.65
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.65
H-Bond Donors ≤ 50
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

ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 5085968
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
CID 1376947
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 14870912
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
CID 23992877
ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 124767416
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805
ethyl 5-[3-(dicyclohexylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028326

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate (CID 2180555) is ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(Oc3ncnc(C4CCCCC4)c3[N+](=O)[O-])cc12.
What is the InChIKey of ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate?
The InChIKey is ZUNNZLXPFAARIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-3-36-28(33)24-18(2)31(20-12-8-5-9-13-20)23-15-14-21(16-22(23)24)37-27-26(32(34)35)25(29-17-30-27)19-10-6-4-7-11-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate?
ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-cyclohexyl-5-nitropyrimidin-4-yl)oxy-2-methyl-1-phenylindole-3-carboxylate is sourced from PubChem (CID 2180555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).