[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C18H15N3O5 — CID 7889002

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-11(17(22)20-15-8-4-5-9-16(15)21(24)25)26-18(23)13-10-19-14-7-3-2-6-12(13)14/h2-11,19H,1H3,(H,20,22)/t11-/m1/s1
InChIKeyNJBLEPDOXYJNKP-LLVKDONJSA-N
MW353.33 g/mol
LogP3.26
Rot. Bonds5

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 7889002) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
PubChem CID7889002
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-11(17(22)20-15-8-4-5-9-16(15)21(24)25)26-18(23)13-10-19-14-7-3-2-6-12(13)14/h2-11,19H,1H3,(H,20,22)/t11-/m1/s1
InChIKeyNJBLEPDOXYJNKP-LLVKDONJSA-N
XLogP3.26
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 ≤ 53.26
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'}

Analyze [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7492966
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 46629744
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55704015
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493013
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7493005
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 7889002) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is C[C@@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is NJBLEPDOXYJNKP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11(17(22)20-15-8-4-5-9-16(15)21(24)25)26-18(23)13-10-19-14-7-3-2-6-12(13)14/h2-11,19H,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 7889002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).