ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate

C22H23BrFNO2 — CID 134944061

IUPACethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OCC)c1cn(-c2ccc(Br)cc2)c2ccc(F)cc12
InChIInChI=1S/C22H23BrFNO2/c1-3-5-6-18(22(26)27-4-2)20-14-25(17-10-7-15(23)8-11-17)21-12-9-16(24)13-19(20)21/h7-14,18H,3-6H2,1-2H3/t18-/m1/s1
InChIKeyVQVCCKZEBTXXFV-GOSISDBHSA-N
MW432.33 g/mol
LogP6.37
Rot. Bonds7

About ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate

ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate (PubChem CID 134944061) has the molecular formula C22H23BrFNO2 and a molecular weight of 432.33 g/mol. Its IUPAC name is ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate
PubChem CID134944061
Molecular FormulaC22H23BrFNO2
Molecular Weight432.33 g/mol
Exact Mass431.09
IUPAC Nameethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OCC)c1cn(-c2ccc(Br)cc2)c2ccc(F)cc12
InChIInChI=1S/C22H23BrFNO2/c1-3-5-6-18(22(26)27-4-2)20-14-25(17-10-7-15(23)8-11-17)21-12-9-16(24)13-19(20)21/h7-14,18H,3-6H2,1-2H3/t18-/m1/s1
InChIKeyVQVCCKZEBTXXFV-GOSISDBHSA-N
XLogP6.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-(1-dodecyl-1H-indol-3-yl)acetic acid
CID 44577010
tert-butyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-1-carboxylate
CID 42601249
Methyl 2-(6-bromo-1H-indol-3-yl)acetate
CID 11644701
2-(1-Benzylindol-3-yl)butanedioic acid
CID 646232
4-(4-Bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid
CID 5308016
Ethyl 4-[5-bromo-3-[(dimethylamino)methyl]indol-1-yl]butanoate
CID 155566663
5-Fluoro-1-methylindole-3-acetic acid
CID 22485712
2-[1-(m-Tolylmethyl)indol-3-yl]acetic acid
CID 28599857
methyl 2-(1-octyl-5-m-tolyl-1H-indol-3-yl)acetate
CID 49780129

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate?
The IUPAC name of ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate (CID 134944061) is ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate.
What is the SMILES notation for ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate?
The canonical SMILES for ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate is CCCC[C@@H](C(=O)OCC)c1cn(-c2ccc(Br)cc2)c2ccc(F)cc12.
What is the InChIKey of ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate?
The InChIKey is VQVCCKZEBTXXFV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23BrFNO2/c1-3-5-6-18(22(26)27-4-2)20-14-25(17-10-7-15(23)8-11-17)21-12-9-16(24)13-19(20)21/h7-14,18H,3-6H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate?
ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate has a molecular weight of 432.33 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[1-(4-bromophenyl)-5-fluoroindol-3-yl]hexanoate is sourced from PubChem (CID 134944061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).