4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid

C11H7Cl2NO4 — CID 129249776

IUPAC4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid
SMILESCOC(=O)c1cc2c(Cl)ccc(Cl)c2n1C(=O)O
InChIInChI=1S/C11H7Cl2NO4/c1-18-10(15)8-4-5-6(12)2-3-7(13)9(5)14(8)11(16)17/h2-4H,1H3,(H,16,17)
InChIKeyOPCCFTLSEHLCGK-UHFFFAOYSA-N
MW288.09 g/mol
LogP3.26
Rot. Bonds1

About 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid

4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid (PubChem CID 129249776) has the molecular formula C11H7Cl2NO4 and a molecular weight of 288.09 g/mol. Its IUPAC name is 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid.

Molecular Properties

Compound Name4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid
PubChem CID129249776
Molecular FormulaC11H7Cl2NO4
Molecular Weight288.09 g/mol
Exact Mass286.98
IUPAC Name4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid
SMILESCOC(=O)c1cc2c(Cl)ccc(Cl)c2n1C(=O)O
InChIInChI=1S/C11H7Cl2NO4/c1-18-10(15)8-4-5-6(12)2-3-7(13)9(5)14(8)11(16)17/h2-4H,1H3,(H,16,17)
InChIKeyOPCCFTLSEHLCGK-UHFFFAOYSA-N
XLogP3.26
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid?
The IUPAC name of 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid (CID 129249776) is 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid.
What is the SMILES notation for 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid?
The canonical SMILES for 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid is COC(=O)c1cc2c(Cl)ccc(Cl)c2n1C(=O)O.
What is the InChIKey of 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid?
The InChIKey is OPCCFTLSEHLCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO4/c1-18-10(15)8-4-5-6(12)2-3-7(13)9(5)14(8)11(16)17/h2-4H,1H3,(H,16,17).
What are the key properties of 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid?
4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid has a molecular weight of 288.09 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid is sourced from PubChem (CID 129249776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).