methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C24H27ClN4O4S — CID 158247466

IUPACmethyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1nc(C(=O)N3CCCCC3)cs1)c1ccc(Cl)cc12
InChIInChI=1S/C24H27ClN4O4S/c1-33-23(32)28-10-7-24(14-28)15-29(19-6-5-16(25)11-17(19)24)21(30)12-20-26-18(13-34-20)22(31)27-8-3-2-4-9-27/h5-6,11,13H,2-4,7-10,12,14-15H2,1H3
InChIKeyGGHLCVQTIQQOLE-UHFFFAOYSA-N
MW503.02 g/mol
LogP3.72
Rot. Bonds3

About methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 158247466) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID158247466
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Namemethyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1nc(C(=O)N3CCCCC3)cs1)c1ccc(Cl)cc12
InChIInChI=1S/C24H27ClN4O4S/c1-33-23(32)28-10-7-24(14-28)15-29(19-6-5-16(25)11-17(19)24)21(30)12-20-26-18(13-34-20)22(31)27-8-3-2-4-9-27/h5-6,11,13H,2-4,7-10,12,14-15H2,1H3
InChIKeyGGHLCVQTIQQOLE-UHFFFAOYSA-N
XLogP3.72
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-chloro-1-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449855
2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
CID 90450037
methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147112340
methyl 5-chloro-1-[2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 149460282
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
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
methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 146752263
1-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 149388037
methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147262526
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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 158247466) is methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Cc1nc(C(=O)N3CCCCC3)cs1)c1ccc(Cl)cc12.
What is the InChIKey of methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is GGHLCVQTIQQOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-33-23(32)28-10-7-24(14-28)15-29(19-6-5-16(25)11-17(19)24)21(30)12-20-26-18(13-34-20)22(31)27-8-3-2-4-9-27/h5-6,11,13H,2-4,7-10,12,14-15H2,1H3.
What are the key properties of methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 503.02 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 158247466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).