1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate

C15H16ClNO4 — CID 59497618

IUPAC1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H16ClNO4/c1-15(2,3)21-14(19)17-6-5-10-11(13(18)20-4)7-9(16)8-12(10)17/h5-8H,1-4H3
InChIKeyGQACOPHKBUKDGE-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.86
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate (PubChem CID 59497618) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
PubChem CID59497618
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C15H16ClNO4/c1-15(2,3)21-14(19)17-6-5-10-11(13(18)20-4)7-9(16)8-12(10)17/h5-8H,1-4H3
InChIKeyGQACOPHKBUKDGE-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate 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 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate (CID 59497618) is 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate is COC(=O)c1cc(Cl)cc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate?
The InChIKey is GQACOPHKBUKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-15(2,3)21-14(19)17-6-5-10-11(13(18)20-4)7-9(16)8-12(10)17/h5-8H,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate has a molecular weight of 309.75 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 6-chloroindole-1,4-dicarboxylate is sourced from PubChem (CID 59497618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).