methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate

C17H12Cl2FNO2 — CID 171842264

IUPACmethyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cc(Cl)c(Cl)cc32)c1F
InChIInChI=1S/C17H12Cl2FNO2/c1-23-17(22)12-4-2-3-11(16(12)20)9-21-6-5-10-7-13(18)14(19)8-15(10)21/h2-8H,9H2,1H3
InChIKeySIPDCNLJTPUJBN-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.92
Rot. Bonds3

About methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate

methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate (PubChem CID 171842264) has the molecular formula C17H12Cl2FNO2 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
PubChem CID171842264
Molecular FormulaC17H12Cl2FNO2
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cc(Cl)c(Cl)cc32)c1F
InChIInChI=1S/C17H12Cl2FNO2/c1-23-17(22)12-4-2-3-11(16(12)20)9-21-6-5-10-7-13(18)14(19)8-15(10)21/h2-8H,9H2,1H3
InChIKeySIPDCNLJTPUJBN-UHFFFAOYSA-N
XLogP4.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate 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 methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate (CID 171842264) is methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2ccc3cc(Cl)c(Cl)cc32)c1F.
What is the InChIKey of methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is SIPDCNLJTPUJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO2/c1-23-17(22)12-4-2-3-11(16(12)20)9-21-6-5-10-7-13(18)14(19)8-15(10)21/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate?
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 352.19 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 171842264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).