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

C22H24BrN3O4S2 — CID 161003223

IUPACethyl 2-[[2-[2-[(3S)-1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cnc(CC(=O)N2C[C@@]3(CCN(C(C)=O)C3)c3cc(Br)ccc32)s1
InChIInChI=1S/C22H24BrN3O4S2/c1-3-30-20(29)11-31-21-10-24-18(32-21)9-19(28)26-13-22(6-7-25(12-22)14(2)27)16-8-15(23)4-5-17(16)26/h4-5,8,10H,3,6-7,9,11-13H2,1-2H3/t22-/m0/s1
InChIKeyTWDWISIDSKONJL-QFIPXVFZSA-N
MW538.49 g/mol
LogP3.64
Rot. Bonds6

About 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

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 (PubChem CID 161003223) has the molecular formula C22H24BrN3O4S2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(3S)-1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetate
PubChem CID161003223
Molecular FormulaC22H24BrN3O4S2
Molecular Weight538.49 g/mol
Exact Mass537.04
IUPAC Nameethyl 2-[[2-[2-[(3S)-1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cnc(CC(=O)N2C[C@@]3(CCN(C(C)=O)C3)c3cc(Br)ccc32)s1
InChIInChI=1S/C22H24BrN3O4S2/c1-3-30-20(29)11-31-21-10-24-18(32-21)9-19(28)26-13-22(6-7-25(12-22)14(2)27)16-8-15(23)4-5-17(16)26/h4-5,8,10H,3,6-7,9,11-13H2,1-2H3/t22-/m0/s1
InChIKeyTWDWISIDSKONJL-QFIPXVFZSA-N
XLogP3.64
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 90449313
methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 158562226
4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide
CID 159267328
methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147112340
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'-benzoyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 161450376
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-pentoxyspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
CID 157103430
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
methyl 5-chloro-1-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
methyl 5-chloro-1-[2-[5-(1-hydroxypropan-2-ylsulfanyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159958188
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CSc1cnc(CC(=O)N2C[C@@]3(CCN(C(C)=O)C3)c3cc(Br)ccc32)s1.
What is the InChIKey of 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?
The InChIKey is TWDWISIDSKONJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24BrN3O4S2/c1-3-30-20(29)11-31-21-10-24-18(32-21)9-19(28)26-13-22(6-7-25(12-22)14(2)27)16-8-15(23)4-5-17(16)26/h4-5,8,10H,3,6-7,9,11-13H2,1-2H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161003223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).