2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C19H14ClN3O5 — CID 15950188

IUPAC2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccn3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H14ClN3O5/c20-11-4-5-14-13(7-11)19(17(27)22(14)10-16(25)26)8-15(24)23(18(19)28)9-12-3-1-2-6-21-12/h1-7H,8-10H2,(H,25,26)
InChIKeyHAQDHFLSFYXEHU-UHFFFAOYSA-N
MW399.79 g/mol
LogP1.36
Rot. Bonds4

About 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15950188) has the molecular formula C19H14ClN3O5 and a molecular weight of 399.79 g/mol. Its IUPAC name is 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15950188
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC Name2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccn3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H14ClN3O5/c20-11-4-5-14-13(7-11)19(17(27)22(14)10-16(25)26)8-15(24)23(18(19)28)9-12-3-1-2-6-21-12/h1-7H,8-10H2,(H,25,26)
InChIKeyHAQDHFLSFYXEHU-UHFFFAOYSA-N
XLogP1.36
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15950188) is 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccn3)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is HAQDHFLSFYXEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5/c20-11-4-5-14-13(7-11)19(17(27)22(14)10-16(25)26)8-15(24)23(18(19)28)9-12-3-1-2-6-21-12/h1-7H,8-10H2,(H,25,26).
What are the key properties of 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 399.79 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15950188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).