[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate

C18H15N3O6 — CID 7466227

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H15N3O6/c1-26-16-9-12(21(24)25)6-7-14(16)20-17(22)10-27-18(23)15-8-11-4-2-3-5-13(11)19-15/h2-9,19H,10H2,1H3,(H,20,22)
InChIKeyPZMYGGFCRPTBKP-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.88
Rot. Bonds6

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 7466227) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID7466227
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H15N3O6/c1-26-16-9-12(21(24)25)6-7-14(16)20-17(22)10-27-18(23)15-8-11-4-2-3-5-13(11)19-15/h2-9,19H,10H2,1H3,(H,20,22)
InChIKeyPZMYGGFCRPTBKP-UHFFFAOYSA-N
XLogP2.88
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723432
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate (CID 7466227) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is PZMYGGFCRPTBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-26-16-9-12(21(24)25)6-7-14(16)20-17(22)10-27-18(23)15-8-11-4-2-3-5-13(11)19-15/h2-9,19H,10H2,1H3,(H,20,22).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 369.33 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7466227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).