methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C22H17BrClN3O3 — CID 134298389

IUPACmethyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(Cl)ccc3c1Br)c1ccccc12
InChIInChI=1S/C22H17BrClN3O3/c1-30-21(29)26-11-22(12-26)16-4-2-3-5-18(16)27(20(22)28)10-17-19(23)15-7-6-14(24)8-13(15)9-25-17/h2-9H,10-12H2,1H3
InChIKeyQVIWKIITBVANQV-UHFFFAOYSA-N
MW486.75 g/mol
LogP4.52
Rot. Bonds2

About methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 134298389) has the molecular formula C22H17BrClN3O3 and a molecular weight of 486.75 g/mol. Its IUPAC name is methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
PubChem CID134298389
Molecular FormulaC22H17BrClN3O3
Molecular Weight486.75 g/mol
Exact Mass485.01
IUPAC Namemethyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(Cl)ccc3c1Br)c1ccccc12
InChIInChI=1S/C22H17BrClN3O3/c1-30-21(29)26-11-22(12-26)16-4-2-3-5-18(16)27(20(22)28)10-17-19(23)15-7-6-14(24)8-13(15)9-25-17/h2-9H,10-12H2,1H3
InChIKeyQVIWKIITBVANQV-UHFFFAOYSA-N
XLogP4.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The IUPAC name of methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 134298389) is methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The canonical SMILES for methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3cc(Cl)ccc3c1Br)c1ccccc12.
What is the InChIKey of methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The InChIKey is QVIWKIITBVANQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O3/c1-30-21(29)26-11-22(12-26)16-4-2-3-5-18(16)27(20(22)28)10-17-19(23)15-7-6-14(24)8-13(15)9-25-17/h2-9H,10-12H2,1H3.
What are the key properties of methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 486.75 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 134298389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).