methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate

C17H12BrClFNO2 — CID 171842335

IUPACmethyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ccc3c(Cl)c(Br)ccc32)c1F
InChIInChI=1S/C17H12BrClFNO2/c1-23-17(22)12-4-2-3-10(16(12)20)9-21-8-7-11-14(21)6-5-13(18)15(11)19/h2-8H,9H2,1H3
InChIKeyNDJVIWQCAAUBGY-UHFFFAOYSA-N
MW396.64 g/mol
LogP5.03
Rot. Bonds3

About methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate

methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate (PubChem CID 171842335) has the molecular formula C17H12BrClFNO2 and a molecular weight of 396.64 g/mol. Its IUPAC name is methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
PubChem CID171842335
Molecular FormulaC17H12BrClFNO2
Molecular Weight396.64 g/mol
Exact Mass394.97
IUPAC Namemethyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2ccc3c(Cl)c(Br)ccc32)c1F
InChIInChI=1S/C17H12BrClFNO2/c1-23-17(22)12-4-2-3-10(16(12)20)9-21-8-7-11-14(21)6-5-13(18)15(11)19/h2-8H,9H2,1H3
InChIKeyNDJVIWQCAAUBGY-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

Analyze methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
CID 129068902
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
[1-[(2-fluoro-3-methoxyphenyl)methyl]indol-4-yl]methanamine
CID 104792943
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate (CID 171842335) is methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2ccc3c(Cl)c(Br)ccc32)c1F.
What is the InChIKey of methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is NDJVIWQCAAUBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFNO2/c1-23-17(22)12-4-2-3-10(16(12)20)9-21-8-7-11-14(21)6-5-13(18)15(11)19/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate?
methyl 3-[(5-bromo-4-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-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 171842335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).