methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate

C18H18Cl2N4O3S — CID 90449729

IUPACmethyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate
SMILESCOC(=O)CN1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc12
InChIInChI=1S/C18H18Cl2N4O3S/c1-27-15(25)8-23-5-4-18(9-23)10-24(13-3-2-11(19)6-12(13)18)17(26)22-16-21-7-14(20)28-16/h2-3,6-7H,4-5,8-10H2,1H3,(H,21,22,26)
InChIKeyPSCCOJDISQCNAJ-UHFFFAOYSA-N
MW441.34 g/mol
LogP3.62
Rot. Bonds3

About methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate

methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate (PubChem CID 90449729) has the molecular formula C18H18Cl2N4O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate
PubChem CID90449729
Molecular FormulaC18H18Cl2N4O3S
Molecular Weight441.34 g/mol
Exact Mass440.05
IUPAC Namemethyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate
SMILESCOC(=O)CN1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc12
InChIInChI=1S/C18H18Cl2N4O3S/c1-27-15(25)8-23-5-4-18(9-23)10-24(13-3-2-11(19)6-12(13)18)17(26)22-16-21-7-14(20)28-16/h2-3,6-7H,4-5,8-10H2,1H3,(H,21,22,26)
InChIKeyPSCCOJDISQCNAJ-UHFFFAOYSA-N
XLogP3.62
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 172813011
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-[2-(methylamino)-2-oxoacetyl]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 71523047
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-1'-[2-(dimethylamino)-2-oxoacetyl]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449858
5-chloro-1-N-(5-chloro-1,3-thiazol-2-yl)-1-N'-(2-hydroxyethyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxamide
CID 90449563
3-[[[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]methyl]azetidine-1-carboxylic acid
CID 90449728
methyl 5-chloro-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449925
ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 90449625
5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-ethylsulfonylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449413
1'-acetyl-N-(5-chloro-1,3-thiazol-2-yl)-5-(2-methoxyethylsulfamoyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449579
methyl 3-[[2-[(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 90449266
methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449628
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate (CID 90449729) is methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate is COC(=O)CN1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc12.
What is the InChIKey of methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate?
The InChIKey is PSCCOJDISQCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3S/c1-27-15(25)8-23-5-4-18(9-23)10-24(13-3-2-11(19)6-12(13)18)17(26)22-16-21-7-14(20)28-16/h2-3,6-7H,4-5,8-10H2,1H3,(H,21,22,26).
What are the key properties of methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate?
methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate has a molecular weight of 441.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-1-[(5-chloro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]acetate is sourced from PubChem (CID 90449729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).