methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C21H23BrN2O3S — CID 55512939

IUPACmethyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C21H23BrN2O3S/c1-27-21(26)18-10-13-5-2-3-8-17(13)24(18)19(25)11-16-12-28-20(23-16)14-6-4-7-15(22)9-14/h4,6-7,9,12-13,17-18H,2-3,5,8,10-11H2,1H3
InChIKeyYFSYRBKYBFJWBL-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.45
Rot. Bonds4

About methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55512939) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55512939
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Namemethyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C21H23BrN2O3S/c1-27-21(26)18-10-13-5-2-3-8-17(13)24(18)19(25)11-16-12-28-20(23-16)14-6-4-7-15(22)9-14/h4,6-7,9,12-13,17-18H,2-3,5,8,10-11H2,1H3
InChIKeyYFSYRBKYBFJWBL-UHFFFAOYSA-N
XLogP4.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513102
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119492797
methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580499
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597176
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 55363994
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-cyclopentyl-N-propan-2-ylacetamide
CID 56517769
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136952

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55512939) is methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)Cc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is YFSYRBKYBFJWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-27-21(26)18-10-13-5-2-3-8-17(13)24(18)19(25)11-16-12-28-20(23-16)14-6-4-7-15(22)9-14/h4,6-7,9,12-13,17-18H,2-3,5,8,10-11H2,1H3.
What are the key properties of methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 463.40 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55512939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).