3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide

C14H8BrClN2O3S — CID 70222745

IUPAC3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide
SMILESNC(=O)N1C(=O)C(C(=O)c2sccc2Br)c2cc(Cl)ccc21
InChIInChI=1S/C14H8BrClN2O3S/c15-8-3-4-22-12(8)11(19)10-7-5-6(16)1-2-9(7)18(13(10)20)14(17)21/h1-5,10H,(H2,17,21)
InChIKeyDBAJMCKANPLKGD-UHFFFAOYSA-N
MW399.65 g/mol
LogP3.56
Rot. Bonds2

About 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide

3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide (PubChem CID 70222745) has the molecular formula C14H8BrClN2O3S and a molecular weight of 399.65 g/mol. Its IUPAC name is 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide
PubChem CID70222745
Molecular FormulaC14H8BrClN2O3S
Molecular Weight399.65 g/mol
Exact Mass397.91
IUPAC Name3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide
SMILESNC(=O)N1C(=O)C(C(=O)c2sccc2Br)c2cc(Cl)ccc21
InChIInChI=1S/C14H8BrClN2O3S/c15-8-3-4-22-12(8)11(19)10-7-5-6(16)1-2-9(7)18(13(10)20)14(17)21/h1-5,10H,(H2,17,21)
InChIKeyDBAJMCKANPLKGD-UHFFFAOYSA-N
XLogP3.56
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(5-iodothiophene-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
CID 15896283
2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
CID 67702358
5-chloro-1-(2-methylbutanoyl)-3-(thiophene-2-carbonyl)-3H-indol-2-one
CID 142844646
N-[5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indol-1-yl]formamide
CID 174687426
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-6-chloroindole-2,3-dione
CID 62023850
2,9-dichlorobenzo[b][1]benzazepine-11-carboxamide
CID 70516216
3-bromothiophene-2-carbonyl chloride
CID 2797569
3-bromo-N-(5-chloro-2-pyrazol-1-ylphenyl)thiophene-2-carboxamide
CID 60793172
3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 154075312
(3-bromothiophen-2-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 60790381
(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
CID 98176139
(2-bromo-4-chlorophenyl)-(3-chlorothiophen-2-yl)methanone
CID 107987212

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide?
The IUPAC name of 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide (CID 70222745) is 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide.
What is the SMILES notation for 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide?
The canonical SMILES for 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide is NC(=O)N1C(=O)C(C(=O)c2sccc2Br)c2cc(Cl)ccc21.
What is the InChIKey of 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide?
The InChIKey is DBAJMCKANPLKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O3S/c15-8-3-4-22-12(8)11(19)10-7-5-6(16)1-2-9(7)18(13(10)20)14(17)21/h1-5,10H,(H2,17,21).
What are the key properties of 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide?
3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide has a molecular weight of 399.65 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophene-2-carbonyl)-5-chloro-2-oxo-3H-indole-1-carboxamide is sourced from PubChem (CID 70222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).