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

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Related Compounds

methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842335
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
methyl 1-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-methoxyindole-5-carboxylate
CID 141367529
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
5-fluoro-1-[(2-fluoro-3-methoxyphenyl)methyl]indole
CID 104794968
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
1-[(3-chloro-2-fluorophenyl)methyl]-7-ethylindole
CID 102861491
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623355
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241

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).