2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid

C23H20Cl2N2O5 — CID 143335631

IUPAC2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)C(CCc3cnccc3Cl)CCC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C23H20Cl2N2O5/c24-15-4-5-18-16(9-15)23(22(32)27(18)12-21(30)31)10-19(28)13(3-6-20(23)29)1-2-14-11-26-8-7-17(14)25/h4-5,7-9,11,13H,1-3,6,10,12H2,(H,30,31)
InChIKeyNIJHZPCQTBINDJ-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.63
Rot. Bonds5

About 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid

2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid (PubChem CID 143335631) has the molecular formula C23H20Cl2N2O5 and a molecular weight of 475.33 g/mol. Its IUPAC name is 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid
PubChem CID143335631
Molecular FormulaC23H20Cl2N2O5
Molecular Weight475.33 g/mol
Exact Mass474.07
IUPAC Name2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)C(CCc3cnccc3Cl)CCC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C23H20Cl2N2O5/c24-15-4-5-18-16(9-15)23(22(32)27(18)12-21(30)31)10-19(28)13(3-6-20(23)29)1-2-14-11-26-8-7-17(14)25/h4-5,7-9,11,13H,1-3,6,10,12H2,(H,30,31)
InChIKeyNIJHZPCQTBINDJ-UHFFFAOYSA-N
XLogP3.63
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid (CID 143335631) is 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)C(CCc3cnccc3Cl)CCC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid?
The InChIKey is NIJHZPCQTBINDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O5/c24-15-4-5-18-16(9-15)23(22(32)27(18)12-21(30)31)10-19(28)13(3-6-20(23)29)1-2-14-11-26-8-7-17(14)25/h4-5,7-9,11,13H,1-3,6,10,12H2,(H,30,31).
What are the key properties of 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid?
2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid has a molecular weight of 475.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-chloro-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 143335631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).