ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate

C18H16N2O4 — CID 68635494

IUPACethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C18H16N2O4/c1-2-24-17(21)10-12-8-14-11-15(13-6-4-3-5-7-13)19-18(14)16(9-12)20(22)23/h3-9,11,19H,2,10H2,1H3
InChIKeySQYXTGWWVWFDLS-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.85
Rot. Bonds5

About ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate

ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate (PubChem CID 68635494) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
PubChem CID68635494
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Nameethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C18H16N2O4/c1-2-24-17(21)10-12-8-14-11-15(13-6-4-3-5-7-13)19-18(14)16(9-12)20(22)23/h3-9,11,19H,2,10H2,1H3
InChIKeySQYXTGWWVWFDLS-UHFFFAOYSA-N
XLogP3.85
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(7-nitro-2-phenyl-1H-indol-5-yl)ethyl methanesulfonate
CID 167454819
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate
CID 102431762
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 3-(2,5-diphenyl-1H-pyrrol-3-yl)propanoate
CID 169229845
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate?
The IUPAC name of ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate (CID 68635494) is ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate?
The canonical SMILES for ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1.
What is the InChIKey of ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate?
The InChIKey is SQYXTGWWVWFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-24-17(21)10-12-8-14-11-15(13-6-4-3-5-7-13)19-18(14)16(9-12)20(22)23/h3-9,11,19H,2,10H2,1H3.
What are the key properties of ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate?
ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate has a molecular weight of 324.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate is sourced from PubChem (CID 68635494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).