2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid

C14H15N3O6 — CID 119189413

IUPAC2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H15N3O6/c1-23-5-4-16(8-13(18)19)14(20)11-7-15-12-3-2-9(17(21)22)6-10(11)12/h2-3,6-7,15H,4-5,8H2,1H3,(H,18,19)
InChIKeyZWYVSZYTHGJWRI-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.25
Rot. Bonds7

About 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid

2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid (PubChem CID 119189413) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
PubChem CID119189413
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H15N3O6/c1-23-5-4-16(8-13(18)19)14(20)11-7-15-12-3-2-9(17(21)22)6-10(11)12/h2-3,6-7,15H,4-5,8H2,1H3,(H,18,19)
InChIKeyZWYVSZYTHGJWRI-UHFFFAOYSA-N
XLogP1.25
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119189388
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4559205
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
2-[2-methoxyethyl-(4-methyl-1H-pyrrole-3-carbonyl)amino]acetic acid
CID 119189517
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 115772675

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid (CID 119189413) is 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid?
The InChIKey is ZWYVSZYTHGJWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-23-5-4-16(8-13(18)19)14(20)11-7-15-12-3-2-9(17(21)22)6-10(11)12/h2-3,6-7,15H,4-5,8H2,1H3,(H,18,19).
What are the key properties of 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid?
2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid has a molecular weight of 321.29 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 119189413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).