3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid

C99H80FN5O10 — CID 158033776

IUPAC3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
SMILESCC(C)c1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.CCc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1cc(F)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3cccc4ccccc34)c2)cc1.O=C(O)c1cccc(-c2ccn(-c3cccc4ccccc34)c2)c1
InChIInChI=1S/2C21H15NO2.C20H19NO2.C19H17NO2.C18H14FNO2/c23-21(24)17-8-3-7-16(13-17)18-11-12-22(14-18)20-10-4-6-15-5-1-2-9-19(15)20;23-21(24)17-10-8-15(9-11-17)18-12-13-22(14-18)20-7-3-5-16-4-1-2-6-19(16)20;1-14(2)17-4-3-5-19(12-17)21-11-10-18(13-21)15-6-8-16(9-7-15)20(22)23;1-2-14-5-3-8-18(11-14)20-10-9-17(13-20)15-6-4-7-16(12-15)19(21)22;1-12-7-16(19)10-17(8-12)20-6-5-15(11-20)13-3-2-4-14(9-13)18(21)22/h2*1-14H,(H,23,24);3-14H,1-2H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);2-11H,1H3,(H,21,22)
InChIKeyFHMOVKKPLJZZOJ-UHFFFAOYSA-N
MW1518.75 g/mol
LogP23.65
Rot. Bonds17

About 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid

3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid (PubChem CID 158033776) has the molecular formula C99H80FN5O10 and a molecular weight of 1518.75 g/mol. Its IUPAC name is 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
PubChem CID158033776
Molecular FormulaC99H80FN5O10
Molecular Weight1518.75 g/mol
Exact Mass1517.59
IUPAC Name3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
SMILESCC(C)c1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.CCc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1cc(F)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3cccc4ccccc34)c2)cc1.O=C(O)c1cccc(-c2ccn(-c3cccc4ccccc34)c2)c1
InChIInChI=1S/2C21H15NO2.C20H19NO2.C19H17NO2.C18H14FNO2/c23-21(24)17-8-3-7-16(13-17)18-11-12-22(14-18)20-10-4-6-15-5-1-2-9-19(15)20;23-21(24)17-10-8-15(9-11-17)18-12-13-22(14-18)20-7-3-5-16-4-1-2-6-19(16)20;1-14(2)17-4-3-5-19(12-17)21-11-10-18(13-21)15-6-8-16(9-7-15)20(22)23;1-2-14-5-3-8-18(11-14)20-10-9-17(13-20)15-6-4-7-16(12-15)19(21)22;1-12-7-16(19)10-17(8-12)20-6-5-15(11-20)13-3-2-4-14(9-13)18(21)22/h2*1-14H,(H,23,24);3-14H,1-2H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);2-11H,1H3,(H,21,22)
InChIKeyFHMOVKKPLJZZOJ-UHFFFAOYSA-N
XLogP23.65
TPSA211.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001518.75
LogP ≤ 523.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-Methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164609218
2-[3-(3-Methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164619254
2-[3-(2-Methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164619384
3-[[6-[1-[[4-(2-Fluorophenyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 129901093
12-[4-[7-Carboxy-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-ethylpiperazin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 143830789
13-[4-(7-Carboxy-18-fluoro-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaen-3-yl)cyclohexyl]-3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(21),2,4(9),5,7,17,19-heptaene-7-carboxylic acid
CID 143830808
13-[4-[7-Carboxy-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(3-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 143830863
13-[4-[7-Carboxy-16-(dimethylamino)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaen-3-yl]cyclohexyl]-3-cyclohexyl-16-[(4-fluoropiperidin-1-yl)methyl]-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 143830868
3-Iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 157096675
3-[1-(4-Ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
CID 157180540
3-(3-Fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 158063960
1-Methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 158996388

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?
The IUPAC name of 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid (CID 158033776) is 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid is CC(C)c1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.CCc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1cc(F)cc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-c2ccn(-c3cccc4ccccc34)c2)cc1.O=C(O)c1cccc(-c2ccn(-c3cccc4ccccc34)c2)c1.
What is the InChIKey of 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?
The InChIKey is FHMOVKKPLJZZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15NO2.C20H19NO2.C19H17NO2.C18H14FNO2/c23-21(24)17-8-3-7-16(13-17)18-11-12-22(14-18)20-10-4-6-15-5-1-2-9-19(15)20;23-21(24)17-10-8-15(9-11-17)18-12-13-22(14-18)20-7-3-5-16-4-1-2-6-19(16)20;1-14(2)17-4-3-5-19(12-17)21-11-10-18(13-21)15-6-8-16(9-7-15)20(22)23;1-2-14-5-3-8-18(11-14)20-10-9-17(13-20)15-6-4-7-16(12-15)19(21)22;1-12-7-16(19)10-17(8-12)20-6-5-15(11-20)13-3-2-4-14(9-13)18(21)22/h2*1-14H,(H,23,24);3-14H,1-2H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);2-11H,1H3,(H,21,22).
What are the key properties of 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid?
3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 1518.75 g/mol, XLogP of 23.65, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 158033776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).