4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

C92H83BrCl6F3N7O13 — CID 161158690

IUPAC4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.O=C(O)c1cc(CCc2ccc(Br)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(F)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(F)cc2Cl)c[nH]1.O=C(O)c1cc(CCc2ccccc2F)c[nH]1
InChIInChI=1S/C14H13Cl2NO.C13H12BrNO2.C13H11Cl2NO2.C13H11ClFNO2.C13H12ClNO2.2C13H12FNO2/c1-9(18)14-6-10(8-17-14)2-3-11-4-5-12(15)7-13(11)16;14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10;14-10-4-3-8(5-11(10)15)1-2-9-6-12(13(17)18)16-7-9;14-11-6-10(15)4-3-9(11)2-1-8-5-12(13(17)18)16-7-8;2*14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10;14-11-4-2-1-3-10(11)6-5-9-7-12(13(16)17)15-8-9/h4-8,17H,2-3H2,1H3;3-8,15H,1-2H2,(H,16,17);2*3-7,16H,1-2H2,(H,17,18);2*3-8,15H,1-2H2,(H,16,17);1-4,7-8,15H,5-6H2,(H,16,17)
InChIKeyUPQGXSBLONNQAT-UHFFFAOYSA-N
MW1844.33 g/mol
LogP23.09
Rot. Bonds28

About 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 161158690) has the molecular formula C92H83BrCl6F3N7O13 and a molecular weight of 1844.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
PubChem CID161158690
Molecular FormulaC92H83BrCl6F3N7O13
Molecular Weight1844.33 g/mol
Exact Mass1839.33
IUPAC Name4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.O=C(O)c1cc(CCc2ccc(Br)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(F)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(F)cc2Cl)c[nH]1.O=C(O)c1cc(CCc2ccccc2F)c[nH]1
InChIInChI=1S/C14H13Cl2NO.C13H12BrNO2.C13H11Cl2NO2.C13H11ClFNO2.C13H12ClNO2.2C13H12FNO2/c1-9(18)14-6-10(8-17-14)2-3-11-4-5-12(15)7-13(11)16;14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10;14-10-4-3-8(5-11(10)15)1-2-9-6-12(13(17)18)16-7-9;14-11-6-10(15)4-3-9(11)2-1-8-5-12(13(17)18)16-7-8;2*14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10;14-11-4-2-1-3-10(11)6-5-9-7-12(13(16)17)15-8-9/h4-8,17H,2-3H2,1H3;3-8,15H,1-2H2,(H,16,17);2*3-7,16H,1-2H2,(H,17,18);2*3-8,15H,1-2H2,(H,16,17);1-4,7-8,15H,5-6H2,(H,16,17)
InChIKeyUPQGXSBLONNQAT-UHFFFAOYSA-N
XLogP23.09
TPSA351.40 Ų
H-Bond Donors13
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.33
LogP ≤ 523.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 107

Analyze 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (CID 161158690) is 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is CC(=O)c1cc(CCc2ccc(Cl)cc2Cl)c[nH]1.O=C(O)c1cc(CCc2ccc(Br)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(Cl)c(Cl)c2)c[nH]1.O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(F)cc2)c[nH]1.O=C(O)c1cc(CCc2ccc(F)cc2Cl)c[nH]1.O=C(O)c1cc(CCc2ccccc2F)c[nH]1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UPQGXSBLONNQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO.C13H12BrNO2.C13H11Cl2NO2.C13H11ClFNO2.C13H12ClNO2.2C13H12FNO2/c1-9(18)14-6-10(8-17-14)2-3-11-4-5-12(15)7-13(11)16;14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10;14-10-4-3-8(5-11(10)15)1-2-9-6-12(13(17)18)16-7-9;14-11-6-10(15)4-3-9(11)2-1-8-5-12(13(17)18)16-7-8;2*14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10;14-11-4-2-1-3-10(11)6-5-9-7-12(13(16)17)15-8-9/h4-8,17H,2-3H2,1H3;3-8,15H,1-2H2,(H,16,17);2*3-7,16H,1-2H2,(H,17,18);2*3-8,15H,1-2H2,(H,16,17);1-4,7-8,15H,5-6H2,(H,16,17).
What are the key properties of 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 1844.33 g/mol, XLogP of 23.09, 28 rotatable bonds, 13 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(2-chloro-4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;1-[4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrol-2-yl]ethanone;4-[2-(2-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;4-[2-(4-fluorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 161158690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).