methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate

C17H13N3O5 — CID 3468758

IUPACmethyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5/c1-25-17(22)15-14(10-6-2-4-8-12(10)18-15)19-16(21)11-7-3-5-9-13(11)20(23)24/h2-9,18H,1H3,(H,19,21)
InChIKeyFAHCQZKZIYADID-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.12
Rot. Bonds4

About methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate

methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate (PubChem CID 3468758) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate
PubChem CID3468758
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Namemethyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5/c1-25-17(22)15-14(10-6-2-4-8-12(10)18-15)19-16(21)11-7-3-5-9-13(11)20(23)24/h2-9,18H,1H3,(H,19,21)
InChIKeyFAHCQZKZIYADID-UHFFFAOYSA-N
XLogP3.12
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate (CID 3468758) is methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
The InChIKey is FAHCQZKZIYADID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-25-17(22)15-14(10-6-2-4-8-12(10)18-15)19-16(21)11-7-3-5-9-13(11)20(23)24/h2-9,18H,1H3,(H,19,21).
What are the key properties of methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-nitrobenzoyl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3468758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).