methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate

C25H23ClN4O5S — CID 90449266

IUPACmethyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)c1
InChIInChI=1S/C25H23ClN4O5S/c1-15(31)29-9-8-25(13-29)14-30(20-7-6-17(26)11-19(20)25)24(33)28-23-27-12-21(36-23)35-18-5-3-4-16(10-18)22(32)34-2/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,27,28,33)
InChIKeyPXIFGMLOWZGTEJ-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.92
Rot. Bonds4

About methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate

methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 90449266) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID90449266
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Namemethyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)c1
InChIInChI=1S/C25H23ClN4O5S/c1-15(31)29-9-8-25(13-29)14-30(20-7-6-17(26)11-19(20)25)24(33)28-23-27-12-21(36-23)35-18-5-3-4-16(10-18)22(32)34-2/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,27,28,33)
InChIKeyPXIFGMLOWZGTEJ-UHFFFAOYSA-N
XLogP4.92
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 90449803
4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoic acid
CID 90449919
methyl 4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 161083891
Methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 177198456
methyl 1-[[5-(3-carbamoylphenoxy)-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 71523131
5-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylic acid
CID 89520635
ethyl 4-[1'-acetyl-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]oxybutanoate
CID 90449234
methyl 5-chloro-1-[[5-(3-methoxycarbonylphenoxy)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449370
3-[[2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 90449556
3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 90449561
4-((1'-Acetyl-1-((5-chlorothiazol-2-yl)carbamoyl)spiro[indoline-3,3'-pyrrolidin]-5-yl)oxy)butanoic acid
CID 90449610
methyl 4-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 90449665

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 90449266) is methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate is COC(=O)c1cccc(Oc2cnc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Cl)ccc43)s2)c1.
What is the InChIKey of methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is PXIFGMLOWZGTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-15(31)29-9-8-25(13-29)14-30(20-7-6-17(26)11-19(20)25)24(33)28-23-27-12-21(36-23)35-18-5-3-4-16(10-18)22(32)34-2/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,27,28,33).
What are the key properties of methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate?
methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 527.00 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 90449266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).