1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

C27H26N4O4S — CID 150952386

IUPAC1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCOc1ccc(Oc2ccc3c(c2)C2(CCN(C(C)=O)C2)CN3c2nc3ccc(OC)nc3s2)cc1
InChIInChI=1S/C27H26N4O4S/c1-17(32)30-13-12-27(15-30)16-31(26-28-22-9-11-24(34-3)29-25(22)36-26)23-10-8-20(14-21(23)27)35-19-6-4-18(33-2)5-7-19/h4-11,14H,12-13,15-16H2,1-3H3
InChIKeyLKJKWSCGVAXQOG-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.14
Rot. Bonds5

About 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 150952386) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID150952386
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCOc1ccc(Oc2ccc3c(c2)C2(CCN(C(C)=O)C2)CN3c2nc3ccc(OC)nc3s2)cc1
InChIInChI=1S/C27H26N4O4S/c1-17(32)30-13-12-27(15-30)16-31(26-28-22-9-11-24(34-3)29-25(22)36-26)23-10-8-20(14-21(23)27)35-19-6-4-18(33-2)5-7-19/h4-11,14H,12-13,15-16H2,1-3H3
InChIKeyLKJKWSCGVAXQOG-UHFFFAOYSA-N
XLogP5.14
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethoxy)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 152557451
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-[(4-methoxyphenyl)methyl]spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151355514
3-[[1'-acetyl-1-[2-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-butylamino]propanoic acid
CID 160991076
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(2-methoxyethyl)-N-methylspiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151171230
1-[1-(5-fluoro-1,3-thiazol-2-yl)-5-(4-methylpiperazin-1-yl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 151220491
1-[1-(5-chloro-1,3-thiazol-2-yl)-5-piperidin-1-ylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 150543697
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(3-methoxypropyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 150190546
1'-acetyl-1-(5-chloro-1,3-thiazol-2-yl)-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 151956640
methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 90449266
1-[5-chloro-1-(5-chloro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]-2,2-difluoroethanone
CID 151625003
1-[4-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90611568
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-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 150952386) is 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is COc1ccc(Oc2ccc3c(c2)C2(CCN(C(C)=O)C2)CN3c2nc3ccc(OC)nc3s2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is LKJKWSCGVAXQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-17(32)30-13-12-27(15-30)16-31(26-28-22-9-11-24(34-3)29-25(22)36-26)23-10-8-20(14-21(23)27)35-19-6-4-18(33-2)5-7-19/h4-11,14H,12-13,15-16H2,1-3H3.
What are the key properties of 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 502.60 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenoxy)-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 150952386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).