2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate

C15H14N4O4 — CID 51076459

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C15H14N4O4/c1-10-16-9-14(19(21)22)18(10)6-7-23-15(20)13-8-11-4-2-3-5-12(11)17-13/h2-5,8-9,17H,6-7H2,1H3
InChIKeyXINBFVWEHZUCKZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate (PubChem CID 51076459) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate
PubChem CID51076459
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C15H14N4O4/c1-10-16-9-14(19(21)22)18(10)6-7-23-15(20)13-8-11-4-2-3-5-12(11)17-13/h2-5,8-9,17H,6-7H2,1H3
InChIKeyXINBFVWEHZUCKZ-UHFFFAOYSA-N
XLogP2.44
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate (CID 51076459) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate?
The InChIKey is XINBFVWEHZUCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-10-16-9-14(19(21)22)18(10)6-7-23-15(20)13-8-11-4-2-3-5-12(11)17-13/h2-5,8-9,17H,6-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 1H-indole-2-carboxylate is sourced from PubChem (CID 51076459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).