2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid

C14H14N2O6 — CID 57426202

IUPAC2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c2c(CC(=O)O)cccc21
InChIInChI=1S/C14H14N2O6/c1-2-22-13(19)8-15-7-11(16(20)21)14-9(6-12(17)18)4-3-5-10(14)15/h3-5,7H,2,6,8H2,1H3,(H,17,18)
InChIKeyQVMGGOSMMBKMTM-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.74
Rot. Bonds6

About 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid

2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid (PubChem CID 57426202) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
PubChem CID57426202
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c2c(CC(=O)O)cccc21
InChIInChI=1S/C14H14N2O6/c1-2-22-13(19)8-15-7-11(16(20)21)14-9(6-12(17)18)4-3-5-10(14)15/h3-5,7H,2,6,8H2,1H3,(H,17,18)
InChIKeyQVMGGOSMMBKMTM-UHFFFAOYSA-N
XLogP1.74
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate
CID 14490470
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
CID 67261176
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629760
2-(1-methyl-3-nitroindol-4-yl)ethanamine
CID 83888685
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(3-benzylsulfanylindol-1-yl)acetate
CID 43949304
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038
ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
CID 171544953
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid (CID 57426202) is 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid is CCOC(=O)Cn1cc([N+](=O)[O-])c2c(CC(=O)O)cccc21.
What is the InChIKey of 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid?
The InChIKey is QVMGGOSMMBKMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-2-22-13(19)8-15-7-11(16(20)21)14-9(6-12(17)18)4-3-5-10(14)15/h3-5,7H,2,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid?
2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid has a molecular weight of 306.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid is sourced from PubChem (CID 57426202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).