ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate

C18H15N3O5 — CID 11783152

IUPACethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1NC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O5/c1-2-26-18(23)16-15(20-17(22)11-6-4-3-5-7-11)13-10-12(21(24)25)8-9-14(13)19-16/h3-10,19H,2H2,1H3,(H,20,22)
InChIKeyYEOBBZXFFDFOHF-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.51
Rot. Bonds5

About ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate

ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate (PubChem CID 11783152) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
PubChem CID11783152
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Nameethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1NC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O5/c1-2-26-18(23)16-15(20-17(22)11-6-4-3-5-7-11)13-10-12(21(24)25)8-9-14(13)19-16/h3-10,19H,2H2,1H3,(H,20,22)
InChIKeyYEOBBZXFFDFOHF-UHFFFAOYSA-N
XLogP3.51
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.51
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

ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 3-[(Z)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-nitro-1H-indole-2-carboxylate
CID 10090850
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
4-benzoyl-N-(5-nitro-1H-indazol-3-yl)benzamide
CID 71907763
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate (CID 11783152) is ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate?
The InChIKey is YEOBBZXFFDFOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-2-26-18(23)16-15(20-17(22)11-6-4-3-5-7-11)13-10-12(21(24)25)8-9-14(13)19-16/h3-10,19H,2H2,1H3,(H,20,22).
What are the key properties of ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate?
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 11783152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).