(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone

C15H13BrN2O3S — CID 175897041

IUPAC(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone
SMILESO=C(c1ncc(C2OCCO2)s1)N1CCc2c(Br)cccc21
InChIInChI=1S/C15H13BrN2O3S/c16-10-2-1-3-11-9(10)4-5-18(11)14(19)13-17-8-12(22-13)15-20-6-7-21-15/h1-3,8,15H,4-7H2
InChIKeyAXOPHZXPRBUCIM-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.15
Rot. Bonds2

About (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone

(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone (PubChem CID 175897041) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone
PubChem CID175897041
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone
SMILESO=C(c1ncc(C2OCCO2)s1)N1CCc2c(Br)cccc21
InChIInChI=1S/C15H13BrN2O3S/c16-10-2-1-3-11-9(10)4-5-18(11)14(19)13-17-8-12(22-13)15-20-6-7-21-15/h1-3,8,15H,4-7H2
InChIKeyAXOPHZXPRBUCIM-UHFFFAOYSA-N
XLogP3.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde
CID 175219052
[5-(hydroxymethyl)-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 168875760
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164610615
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 164610990
(4-amino-2,3-dihydroindol-1-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 80537259
(3-bromo-2-pyridinyl)-(2,3-dihydroindol-1-yl)methanone
CID 107517784
(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
CID 75454585
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
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478
(4-bromo-2,3-dihydroindol-1-yl)-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methanone
CID 174895884
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1-methylindazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164628186

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone (CID 175897041) is (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone is O=C(c1ncc(C2OCCO2)s1)N1CCc2c(Br)cccc21.
What is the InChIKey of (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone?
The InChIKey is AXOPHZXPRBUCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c16-10-2-1-3-11-9(10)4-5-18(11)14(19)13-17-8-12(22-13)15-20-6-7-21-15/h1-3,8,15H,4-7H2.
What are the key properties of (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone?
(4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone has a molecular weight of 381.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,3-dihydroindol-1-yl)-[5-(1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 175897041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).