2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C22H16ClN3O5 — CID 15949483

IUPAC2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3c[nH]c4ccccc34)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H16ClN3O5/c23-13-5-6-17-15(7-13)22(20(30)25(17)11-19(28)29)8-18(27)26(21(22)31)10-12-9-24-16-4-2-1-3-14(12)16/h1-7,9,24H,8,10-11H2,(H,28,29)
InChIKeyNXGGINSWMFMGAF-UHFFFAOYSA-N
MW437.84 g/mol
LogP2.45
Rot. Bonds4

About 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15949483) has the molecular formula C22H16ClN3O5 and a molecular weight of 437.84 g/mol. Its IUPAC name is 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15949483
Molecular FormulaC22H16ClN3O5
Molecular Weight437.84 g/mol
Exact Mass437.08
IUPAC Name2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3c[nH]c4ccccc34)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H16ClN3O5/c23-13-5-6-17-15(7-13)22(20(30)25(17)11-19(28)29)8-18(27)26(21(22)31)10-12-9-24-16-4-2-1-3-14(12)16/h1-7,9,24H,8,10-11H2,(H,28,29)
InChIKeyNXGGINSWMFMGAF-UHFFFAOYSA-N
XLogP2.45
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.45
H-Bond Donors ≤ 52
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'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15949483) is 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)N(Cc3c[nH]c4ccccc34)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is NXGGINSWMFMGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5/c23-13-5-6-17-15(7-13)22(20(30)25(17)11-19(28)29)8-18(27)26(21(22)31)10-12-9-24-16-4-2-1-3-14(12)16/h1-7,9,24H,8,10-11H2,(H,28,29).
What are the key properties of 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 437.84 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1'-(1H-indol-3-ylmethyl)-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15949483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).