1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide

C23H26ClN3O4S — CID 158021116

IUPAC1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
SMILESCCCCc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1.O=C=O
InChIInChI=1S/C22H26ClN3O2S.CO2/c1-3-4-5-16-6-7-18-17(10-16)22(8-9-25(13-22)15(2)27)14-26(18)21(28)11-20-24-12-19(23)29-20;2-1-3/h6-7,10,12H,3-5,8-9,11,13-14H2,1-2H3;
InChIKeyFGBMPVWTYZTWSD-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.63
Rot. Bonds5

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

1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide (PubChem CID 158021116) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide.

Molecular Properties

Compound Name1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
PubChem CID158021116
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide
SMILESCCCCc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1.O=C=O
InChIInChI=1S/C22H26ClN3O2S.CO2/c1-3-4-5-16-6-7-18-17(10-16)22(8-9-25(13-22)15(2)27)14-26(18)21(28)11-20-24-12-19(23)29-20;2-1-3/h6-7,10,12H,3-5,8-9,11,13-14H2,1-2H3;
InChIKeyFGBMPVWTYZTWSD-UHFFFAOYSA-N
XLogP3.63
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
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
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
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
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
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
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 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?
The IUPAC name of 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) is 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide.
What is the SMILES notation for 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?
The canonical SMILES for 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide is CCCCc1ccc2c(c1)C1(CCN(C(C)=O)C1)CN2C(=O)Cc1ncc(Cl)s1.O=C=O.
What is the InChIKey of 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?
The InChIKey is FGBMPVWTYZTWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S.CO2/c1-3-4-5-16-6-7-18-17(10-16)22(8-9-25(13-22)15(2)27)14-26(18)21(28)11-20-24-12-19(23)29-20;2-1-3/h6-7,10,12H,3-5,8-9,11,13-14H2,1-2H3;.
What are the key properties of 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide?
1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide has a molecular weight of 476.00 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-acetyl-5-butylspiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone;carbon dioxide is sourced from PubChem (CID 158021116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).