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

C24H30ClN3O2S — CID 159270722

IUPAC1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
SMILESCCCCCCc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1
InChIInChI=1S/C24H30ClN3O2S/c1-3-4-5-6-7-18-8-9-20-19(12-18)24(10-11-27(15-24)17(2)29)16-28(20)23(30)13-22-26-14-21(25)31-22/h8-9,12,14H,3-7,10-11,13,15-16H2,1-2H3
InChIKeyXWZVHBFZPBOEFF-UHFFFAOYSA-N
MW460.04 g/mol
LogP5.00
Rot. Bonds7

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

1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone (PubChem CID 159270722) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
PubChem CID159270722
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
SMILESCCCCCCc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1
InChIInChI=1S/C24H30ClN3O2S/c1-3-4-5-6-7-18-8-9-20-19(12-18)24(10-11-27(15-24)17(2)29)16-28(20)23(30)13-22-26-14-21(25)31-22/h8-9,12,14H,3-7,10-11,13,15-16H2,1-2H3
InChIKeyXWZVHBFZPBOEFF-UHFFFAOYSA-N
XLogP5.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate
CID 90464007
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
5-[4-(azetidin-1-yl)-4-oxobutyl]-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-methylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
CID 90449396
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
methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147112340
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
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 152557451
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
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449579
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-[(4-methoxyphenyl)methyl]spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151355514

Frequently Asked Questions

What is the IUPAC name of 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone (CID 159270722) is 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone is CCCCCCc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1.
What is the InChIKey of 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
The InChIKey is XWZVHBFZPBOEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-3-4-5-6-7-18-8-9-20-19(12-18)24(10-11-27(15-24)17(2)29)16-28(20)23(30)13-22-26-14-21(25)31-22/h8-9,12,14H,3-7,10-11,13,15-16H2,1-2H3.
What are the key properties of 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone?
1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone has a molecular weight of 460.04 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-acetyl-5-hexylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 159270722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).