dimethyl indole-1,3-dicarboxylate

C12H11NO4 — CID 747462

IUPACdimethyl indole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C12H11NO4/c1-16-11(14)9-7-13(12(15)17-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3
InChIKeyREWBPNPSPSCWLS-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.04
Rot. Bonds1

About dimethyl indole-1,3-dicarboxylate

dimethyl indole-1,3-dicarboxylate (PubChem CID 747462) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is dimethyl indole-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl indole-1,3-dicarboxylate
PubChem CID747462
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namedimethyl indole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C12H11NO4/c1-16-11(14)9-7-13(12(15)17-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3
InChIKeyREWBPNPSPSCWLS-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl indole-1,3-dicarboxylate?
The IUPAC name of dimethyl indole-1,3-dicarboxylate (CID 747462) is dimethyl indole-1,3-dicarboxylate.
What is the SMILES notation for dimethyl indole-1,3-dicarboxylate?
The canonical SMILES for dimethyl indole-1,3-dicarboxylate is COC(=O)c1cn(C(=O)OC)c2ccccc12.
What is the InChIKey of dimethyl indole-1,3-dicarboxylate?
The InChIKey is REWBPNPSPSCWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-11(14)9-7-13(12(15)17-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3.
What are the key properties of dimethyl indole-1,3-dicarboxylate?
dimethyl indole-1,3-dicarboxylate has a molecular weight of 233.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl indole-1,3-dicarboxylate is sourced from PubChem (CID 747462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).