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

C17H16BrFN4O3S — CID 90449714

IUPACmethyl (3R)-5-bromo-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)c1ccc(Br)cc12
InChIInChI=1S/C17H16BrFN4O3S/c1-26-16(25)22-5-4-17(8-22)9-23(12-3-2-10(18)6-11(12)17)15(24)21-14-20-7-13(19)27-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,24)/t17-/m0/s1
InChIKeyZMQCUTLBUHYATJ-KRWDZBQOSA-N
MW455.31 g/mol
LogP3.81
Rot. Bonds1

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

methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449714) has the molecular formula C17H16BrFN4O3S and a molecular weight of 455.31 g/mol. Its IUPAC name is methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID90449714
Molecular FormulaC17H16BrFN4O3S
Molecular Weight455.31 g/mol
Exact Mass454.01
IUPAC Namemethyl (3R)-5-bromo-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)c1ccc(Br)cc12
InChIInChI=1S/C17H16BrFN4O3S/c1-26-16(25)22-5-4-17(8-22)9-23(12-3-2-10(18)6-11(12)17)15(24)21-14-20-7-13(19)27-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,24)/t17-/m0/s1
InChIKeyZMQCUTLBUHYATJ-KRWDZBQOSA-N
XLogP3.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449714) is methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl (3R)-5-bromo-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)c1ccc(Br)cc12.
What is the InChIKey of methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is ZMQCUTLBUHYATJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16BrFN4O3S/c1-26-16(25)22-5-4-17(8-22)9-23(12-3-2-10(18)6-11(12)17)15(24)21-14-20-7-13(19)27-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,24)/t17-/m0/s1.
What are the key properties of methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).