[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

C18H13BrFN3O5 — CID 55703826

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1[nH]c2ccccc2c1Br)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13BrFN3O5/c1-9(17(24)21-10-6-7-12(20)14(8-10)23(26)27)28-18(25)16-15(19)11-4-2-3-5-13(11)22-16/h2-9,22H,1H3,(H,21,24)
InChIKeyVMZIMCPCTPUHON-UHFFFAOYSA-N
MW450.22 g/mol
LogP4.16
Rot. Bonds5

About [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 55703826) has the molecular formula C18H13BrFN3O5 and a molecular weight of 450.22 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
PubChem CID55703826
Molecular FormulaC18H13BrFN3O5
Molecular Weight450.22 g/mol
Exact Mass449.00
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1[nH]c2ccccc2c1Br)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13BrFN3O5/c1-9(17(24)21-10-6-7-12(20)14(8-10)23(26)27)28-18(25)16-15(19)11-4-2-3-5-13(11)22-16/h2-9,22H,1H3,(H,21,24)
InChIKeyVMZIMCPCTPUHON-UHFFFAOYSA-N
XLogP4.16
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.22
LogP ≤ 54.16
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

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385833
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55704015
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 46459815
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (CID 55703826) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is CC(OC(=O)c1[nH]c2ccccc2c1Br)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The InChIKey is VMZIMCPCTPUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O5/c1-9(17(24)21-10-6-7-12(20)14(8-10)23(26)27)28-18(25)16-15(19)11-4-2-3-5-13(11)22-16/h2-9,22H,1H3,(H,21,24).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 450.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 55703826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).