methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C17H15Cl2FN4O3S — CID 90449941

IUPACmethyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CC[C@@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H15Cl2FN4O3S/c1-27-16(26)23-3-2-17(7-23)8-24(12-5-11(19)10(18)4-9(12)17)15(25)22-14-21-6-13(20)28-14/h4-6H,2-3,7-8H2,1H3,(H,21,22,25)/t17-/m1/s1
InChIKeySVHTYEPTKWLJDQ-QGZVFWFLSA-N
MW445.30 g/mol
LogP4.35
Rot. Bonds1

About methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449941) has the molecular formula C17H15Cl2FN4O3S and a molecular weight of 445.30 g/mol. Its IUPAC name is methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID90449941
Molecular FormulaC17H15Cl2FN4O3S
Molecular Weight445.30 g/mol
Exact Mass444.02
IUPAC Namemethyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CC[C@@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1cc(Cl)c(Cl)cc12
InChIInChI=1S/C17H15Cl2FN4O3S/c1-27-16(26)23-3-2-17(7-23)8-24(12-5-11(19)10(18)4-9(12)17)15(25)22-14-21-6-13(20)28-14/h4-6H,2-3,7-8H2,1H3,(H,21,22,25)/t17-/m1/s1
InChIKeySVHTYEPTKWLJDQ-QGZVFWFLSA-N
XLogP4.35
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449714
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 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-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-1'-(2-hydroxyacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449675
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
2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
CID 90450037
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
methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449586
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449941) is methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CC[C@@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1cc(Cl)c(Cl)cc12.
What is the InChIKey of methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is SVHTYEPTKWLJDQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O3S/c1-27-16(26)23-3-2-17(7-23)8-24(12-5-11(19)10(18)4-9(12)17)15(25)22-14-21-6-13(20)28-14/h4-6H,2-3,7-8H2,1H3,(H,21,22,25)/t17-/m1/s1.
What are the key properties of methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 445.30 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5,6-dichloro-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).