3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide

C22H25BrN2O2S — CID 4959758

IUPAC3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)N2CCc3ccccc32)cc1Br
InChIInChI=1S/C22H25BrN2O2S/c1-2-3-4-7-14-27-20-11-10-17(15-18(20)23)21(26)24-22(28)25-13-12-16-8-5-6-9-19(16)25/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,24,26,28)
InChIKeyVNAYJYLCDBKKDJ-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.49
Rot. Bonds7

About 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide

3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide (PubChem CID 4959758) has the molecular formula C22H25BrN2O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
PubChem CID4959758
Molecular FormulaC22H25BrN2O2S
Molecular Weight461.43 g/mol
Exact Mass460.08
IUPAC Name3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)N2CCc3ccccc32)cc1Br
InChIInChI=1S/C22H25BrN2O2S/c1-2-3-4-7-14-27-20-11-10-17(15-18(20)23)21(26)24-22(28)25-13-12-16-8-5-6-9-19(16)25/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,24,26,28)
InChIKeyVNAYJYLCDBKKDJ-UHFFFAOYSA-N
XLogP5.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-butoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4955762
(3-bromo-4-ethoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 17073764
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
CID 17352024
N-(2,3-dihydroindole-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953015
2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone
CID 4950634
methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
CID 17178494
3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 4959757
N-(2,3-dihydroindole-1-carbothioyl)-3-methylbenzamide
CID 905190
3-bromo-4-butoxy-N-carbamothioylbenzamide
CID 4956263
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
N-(2,3-dihydroindole-1-carbothioyl)-3-(3-methylbutoxy)benzamide
CID 4981955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide (CID 4959758) is 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)N2CCc3ccccc32)cc1Br.
What is the InChIKey of 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide?
The InChIKey is VNAYJYLCDBKKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2S/c1-2-3-4-7-14-27-20-11-10-17(15-18(20)23)21(26)24-22(28)25-13-12-16-8-5-6-9-19(16)25/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,24,26,28).
What are the key properties of 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide?
3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide has a molecular weight of 461.43 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide is sourced from PubChem (CID 4959758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).