ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate

C23H22N4O5 — CID 167454897

IUPACethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate
SMILESCCOCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3nccn3C(=O)OCC)c2c1
InChIInChI=1S/C23H22N4O5/c1-3-31-14-15-12-17-19(22-24-10-11-26(22)23(28)32-4-2)20(16-8-6-5-7-9-16)25-21(17)18(13-15)27(29)30/h5-13,25H,3-4,14H2,1-2H3
InChIKeyVBATVNWMHKERQD-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.15
Rot. Bonds7

About ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate

ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate (PubChem CID 167454897) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate
PubChem CID167454897
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Nameethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate
SMILESCCOCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3nccn3C(=O)OCC)c2c1
InChIInChI=1S/C23H22N4O5/c1-3-31-14-15-12-17-19(22-24-10-11-26(22)23(28)32-4-2)20(16-8-6-5-7-9-16)25-21(17)18(13-15)27(29)30/h5-13,25H,3-4,14H2,1-2H3
InChIKeyVBATVNWMHKERQD-UHFFFAOYSA-N
XLogP5.15
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]methylidene]hydroxylamine
CID 167454895
ethyl 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)imidazole-1-carboxylate
CID 174503447
ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
CID 68635494
4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 68634098
6-ethyl-3-nitro-4-phenylquinoline
CID 15035174
7-nitro-3-phenyl-2-trimethylsilyl-1H-indole-5-carboxylic acid
CID 167454940
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
1-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624
ethyl 5-amino-4-nitropyrazole-1-carboxylate
CID 171982552
ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
CID 59324816
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
CID 110534191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate?
The IUPAC name of ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate (CID 167454897) is ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate is CCOCc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3nccn3C(=O)OCC)c2c1.
What is the InChIKey of ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate?
The InChIKey is VBATVNWMHKERQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-3-31-14-15-12-17-19(22-24-10-11-26(22)23(28)32-4-2)20(16-8-6-5-7-9-16)25-21(17)18(13-15)27(29)30/h5-13,25H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate?
ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(ethoxymethyl)-7-nitro-2-phenyl-1H-indol-3-yl]imidazole-1-carboxylate is sourced from PubChem (CID 167454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).