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

C23H16ClN3O5 — CID 15950022

IUPAC2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc4ccccc4n3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C23H16ClN3O5/c24-14-6-8-18-16(9-14)23(21(31)26(18)12-20(29)30)10-19(28)27(22(23)32)11-15-7-5-13-3-1-2-4-17(13)25-15/h1-9H,10-12H2,(H,29,30)
InChIKeyZBLQINMHWPBDTQ-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.52
Rot. Bonds4

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

2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15950022) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15950022
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc4ccccc4n3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C23H16ClN3O5/c24-14-6-8-18-16(9-14)23(21(31)26(18)12-20(29)30)10-19(28)27(22(23)32)11-15-7-5-13-3-1-2-4-17(13)25-15/h1-9H,10-12H2,(H,29,30)
InChIKeyZBLQINMHWPBDTQ-UHFFFAOYSA-N
XLogP2.52
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.52
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'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15950022) is 2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-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'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccc4ccccc4n3)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is ZBLQINMHWPBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c24-14-6-8-18-16(9-14)23(21(31)26(18)12-20(29)30)10-19(28)27(22(23)32)11-15-7-5-13-3-1-2-4-17(13)25-15/h1-9H,10-12H2,(H,29,30).
What are the key properties of 2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 449.85 g/mol, XLogP of 2.52, 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'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15950022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).