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

C21H22Cl2N6O4S — CID 90449728

About 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

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 (PubChem CID 90449728) has the molecular formula C21H22Cl2N6O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90449728
• Molecular Formula: C21H22Cl2N6O4S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.08
• IUPAC Name: 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
• SMILES: O=C(O)N1CC(CNC(=O)N2CCC3(C2)CN(C(=O)Nc2ncc(Cl)s2)c2ccc(Cl)cc23)C1
• InChI: InChI=1S/C21H22Cl2N6O4S/c22-13-1-2-15-14(5-13)21(11-29(15)19(31)26-17-24-7-16(23)34-17)3-4-27(10-21)18(30)25-6-12-8-28(9-12)20(32)33/h1-2,5,7,12H,3-4,6,8-11H2,(H,25,30)(H,32,33)(H,24,26,31)
• InChIKey: GAGLRTCTOQHTFN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)N1CC(CNC(=O)N2CCC3(C2)CN(C(=O)Nc2ncc(Cl)s2)c2ccc(Cl)cc23)C1.

What is the InChIKey of 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?

The InChIKey is GAGLRTCTOQHTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O4S/c22-13-1-2-15-14(5-13)21(11-29(15)19(31)26-17-24-7-16(23)34-17)3-4-27(10-21)18(30)25-6-12-8-28(9-12)20(32)33/h1-2,5,7,12H,3-4,6,8-11H2,(H,25,30)(H,32,33)(H,24,26,31).

What are the key properties of 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?

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 has a molecular weight of 525.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90449728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).