2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde

C13H9BrN2O2S — CID 175219052

IUPAC2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C(=O)N2CCc3c(Br)cccc32)s1
InChIInChI=1S/C13H9BrN2O2S/c14-10-2-1-3-11-9(10)4-5-16(11)13(18)12-15-6-8(7-17)19-12/h1-3,6-7H,4-5H2
InChIKeyYKWMWPNSENAFSY-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.92
Rot. Bonds2

About 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde

2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 175219052) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde
PubChem CID175219052
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C(=O)N2CCc3c(Br)cccc32)s1
InChIInChI=1S/C13H9BrN2O2S/c14-10-2-1-3-11-9(10)4-5-16(11)13(18)12-15-6-8(7-17)19-12/h1-3,6-7H,4-5H2
InChIKeyYKWMWPNSENAFSY-UHFFFAOYSA-N
XLogP2.92
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone
CID 175897041
[5-(hydroxymethyl)-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 168875760
5-formyl-1,3-thiazole-2-carboxylic acid
CID 82415952
(4-amino-2,3-dihydroindol-1-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 80537259
N-[2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethyl]methanesulfonamide
CID 164625393
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone
CID 164628013
(3-bromo-2-pyridinyl)-(2,3-dihydroindol-1-yl)methanone
CID 107517784
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1-methylindazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164628186
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164610615
(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
CID 75454585
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 164610990
1-(4-bromo-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483114

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde (CID 175219052) is 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C(=O)N2CCc3c(Br)cccc32)s1.
What is the InChIKey of 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is YKWMWPNSENAFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-10-2-1-3-11-9(10)4-5-16(11)13(18)12-15-6-8(7-17)19-12/h1-3,6-7H,4-5H2.
What are the key properties of 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde?
2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 337.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 175219052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).