1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate

C15H19NO4 — CID 42614559

IUPAC1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16/h5-8,11H,9H2,1-4H3
InChIKeyPJQIZHLWDPQRLK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.70
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate (PubChem CID 42614559) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate
PubChem CID42614559
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16/h5-8,11H,9H2,1-4H3
InChIKeyPJQIZHLWDPQRLK-UHFFFAOYSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-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 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate (CID 42614559) is 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate?
The InChIKey is PJQIZHLWDPQRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16/h5-8,11H,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate is sourced from PubChem (CID 42614559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).