methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate

C17H12BrClFNO2 — CID 171842270

IUPACmethyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cc(Cl)cc(Br)c32)c1F
InChIInChI=1S/C17H12BrClFNO2/c1-23-17(22)13-4-2-3-11(15(13)20)9-21-6-5-10-7-12(19)8-14(18)16(10)21/h2-8H,9H2,1H3
InChIKeyOLWIXGZUYSCHQQ-UHFFFAOYSA-N
MW396.64 g/mol
LogP5.03
Rot. Bonds3

About methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate

methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate (PubChem CID 171842270) has the molecular formula C17H12BrClFNO2 and a molecular weight of 396.64 g/mol. Its IUPAC name is methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
PubChem CID171842270
Molecular FormulaC17H12BrClFNO2
Molecular Weight396.64 g/mol
Exact Mass394.97
IUPAC Namemethyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ccc3cc(Cl)cc(Br)c32)c1F
InChIInChI=1S/C17H12BrClFNO2/c1-23-17(22)13-4-2-3-11(15(13)20)9-21-6-5-10-7-12(19)8-14(18)16(10)21/h2-8H,9H2,1H3
InChIKeyOLWIXGZUYSCHQQ-UHFFFAOYSA-N
XLogP5.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842335
3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid
CID 171842386
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate
CID 171842342
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
methyl 8-bromo-3-chloronaphthalene-1-carboxylate
CID 154726007
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
1-[(3-chloro-2-fluorophenyl)methyl]-7-ethylindole
CID 102861491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate (CID 171842270) is methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2ccc3cc(Cl)cc(Br)c32)c1F.
What is the InChIKey of methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is OLWIXGZUYSCHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFNO2/c1-23-17(22)13-4-2-3-11(15(13)20)9-21-6-5-10-7-12(19)8-14(18)16(10)21/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate?
methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 396.64 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 171842270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).