2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C22H19ClN2O5 — CID 143335585

IUPAC2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(C/C=C/C3=CCCC=C3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H19ClN2O5/c23-15-8-9-17-16(11-15)22(21(30)25(17)13-19(27)28)12-18(26)24(20(22)29)10-4-7-14-5-2-1-3-6-14/h2,4-9,11H,1,3,10,12-13H2,(H,27,28)/b7-4+
InChIKeyQXQFVSILOXPLDV-QPJJXVBHSA-N
MW426.86 g/mol
LogP2.60
Rot. Bonds5

About 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 143335585) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID143335585
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(C/C=C/C3=CCCC=C3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H19ClN2O5/c23-15-8-9-17-16(11-15)22(21(30)25(17)13-19(27)28)12-18(26)24(20(22)29)10-4-7-14-5-2-1-3-6-14/h2,4-9,11H,1,3,10,12-13H2,(H,27,28)/b7-4+
InChIKeyQXQFVSILOXPLDV-QPJJXVBHSA-N
XLogP2.60
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 143335585) is 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)N(C/C=C/C3=CCCC=C3)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is QXQFVSILOXPLDV-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c23-15-8-9-17-16(11-15)22(21(30)25(17)13-19(27)28)12-18(26)24(20(22)29)10-4-7-14-5-2-1-3-6-14/h2,4-9,11H,1,3,10,12-13H2,(H,27,28)/b7-4+.
What are the key properties of 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 426.86 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 143335585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).