1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone

C23H19BrClN3O2S — CID 161450376

IUPAC1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
SMILESO=C(c1ccccc1)N1CCC2(C1)CN(C(=O)Cc1ncc(Cl)s1)c1ccc(Br)cc12
InChIInChI=1S/C23H19BrClN3O2S/c24-16-6-7-18-17(10-16)23(14-28(18)21(29)11-20-26-12-19(25)31-20)8-9-27(13-23)22(30)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13-14H2
InChIKeyWALJIPPINLQFJN-UHFFFAOYSA-N
MW516.85 g/mol
LogP4.93
Rot. Bonds3

About 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone

1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone (PubChem CID 161450376) has the molecular formula C23H19BrClN3O2S and a molecular weight of 516.85 g/mol. Its IUPAC name is 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
PubChem CID161450376
Molecular FormulaC23H19BrClN3O2S
Molecular Weight516.85 g/mol
Exact Mass515.01
IUPAC Name1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
SMILESO=C(c1ccccc1)N1CCC2(C1)CN(C(=O)Cc1ncc(Cl)s1)c1ccc(Br)cc12
InChIInChI=1S/C23H19BrClN3O2S/c24-16-6-7-18-17(10-16)23(14-28(18)21(29)11-20-26-12-19(25)31-20)8-9-27(13-23)22(30)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13-14H2
InChIKeyWALJIPPINLQFJN-UHFFFAOYSA-N
XLogP4.93
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.85
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone 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

tert-butyl 5-bromo-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159935182
1-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 149388037
1-[5-chloro-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]heptane-1,5-dione
CID 158438243
1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 159270722
1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
CID 158021116
ethyl 2-[[2-[2-[(3S)-1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetate
CID 161003223
1-(1'-acetyl-5-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
CID 157103430
3-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 159388651
1'-acetyl-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]-N-(furan-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 159248360
methyl 5-chloro-1-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147112340
methyl 5-chloro-1-[2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 149460282

Frequently Asked Questions

What is the IUPAC name of 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone (CID 161450376) is 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone is O=C(c1ccccc1)N1CCC2(C1)CN(C(=O)Cc1ncc(Cl)s1)c1ccc(Br)cc12.
What is the InChIKey of 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
The InChIKey is WALJIPPINLQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O2S/c24-16-6-7-18-17(10-16)23(14-28(18)21(29)11-20-26-12-19(25)31-20)8-9-27(13-23)22(30)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13-14H2.
What are the key properties of 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone has a molecular weight of 516.85 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 161450376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).