ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate

C18H15N3O5 — CID 4179988

IUPACethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c1-2-26-18(23)16-15(13-5-3-4-6-14(13)19-16)20-17(22)11-7-9-12(10-8-11)21(24)25/h3-10,19H,2H2,1H3,(H,20,22)
InChIKeyACCAVOXUDUXKJY-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.51
Rot. Bonds5

About ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate

ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate (PubChem CID 4179988) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
PubChem CID4179988
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Nameethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c1-2-26-18(23)16-15(13-5-3-4-6-14(13)19-16)20-17(22)11-7-9-12(10-8-11)21(24)25/h3-10,19H,2H2,1H3,(H,20,22)
InChIKeyACCAVOXUDUXKJY-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-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
ethyl 3-benzamido-5-methyl-1H-indole-2-carboxylate
CID 100981715
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131
[2-[(2-ethoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 6954169
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 7164073
ethyl 3-[[6-(morpholine-4-carbonyl)pyridine-3-carbonyl]amino]-1H-indole-2-carboxylate
CID 91582887
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 3-[[(2S)-2-phenoxypropanoyl]amino]-1H-indole-2-carboxylate
CID 2157344
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 23763029
ethyl 4-(ethylamino)-3-[(4-nitrobenzoyl)amino]benzoate
CID 71902522

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate (CID 4179988) is ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
The InChIKey is ACCAVOXUDUXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-2-26-18(23)16-15(13-5-3-4-6-14(13)19-16)20-17(22)11-7-9-12(10-8-11)21(24)25/h3-10,19H,2H2,1H3,(H,20,22).
What are the key properties of ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate?
ethyl 3-[(4-nitrobenzoyl)amino]-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-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 4179988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).