3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid

C180H154Cl2F6N18O23S2 — CID 165000613

IUPAC3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESC#CCCCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cccc21.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OCC(=O)O)ccc1Cl.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2ccccc2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc2c(c1)OCCO2.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2nccs2)c1.CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C33H33FN4O3.C28H23FN2O3.2C25H20FN3O3S.C24H20ClFN2O5.C24H21FN2O4.C21H17ClN2O2/c1-4-5-6-7-11-28(39)36-15-17-38-16-13-23-24(9-8-10-27(23)38)30-29(20(2)3)31(37-32(30)33(40)41)25-18-21(34)19-26-22(25)12-14-35-26;1-16(2)24-25(17-8-10-20(11-9-17)34-19-6-4-3-5-7-19)27(28(32)33)31-26(24)22-14-18(29)15-23-21(22)12-13-30-23;1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19;1-13(2)20-21(14-4-3-5-16(10-14)32-25-28-8-9-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)6-7-27-19;1-11(2)20-21(16-9-13(3-4-17(16)25)33-10-19(29)30)23(24(31)32)28-22(20)15-7-12(26)8-18-14(15)5-6-27-18;1-12(2)20-21(13-3-4-18-19(9-13)31-8-7-30-18)23(24(28)29)27-22(20)16-10-14(25)11-17-15(16)5-6-26-17;1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h1,8-10,12-14,16,18-20,35,37H,5-7,11,15,17H2,2-3H3,(H,36,39)(H,40,41);3-16,30-31H,1-2H3,(H,32,33);2*3-13,27,29H,1-2H3,(H,30,31);3-9,11,27-28H,10H2,1-2H3,(H,29,30)(H,31,32);3-6,9-12,26-27H,7-8H2,1-2H3,(H,28,29);3-11,23-24H,2H2,1H3,(H,25,26)
InChIKeyIEUBUAVUAWSFEV-UHFFFAOYSA-N
MW3186.34 g/mol
LogP45.93
Rot. Bonds44

About 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid

3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 165000613) has the molecular formula C180H154Cl2F6N18O23S2 and a molecular weight of 3186.34 g/mol. Its IUPAC name is 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID165000613
Molecular FormulaC180H154Cl2F6N18O23S2
Molecular Weight3186.34 g/mol
Exact Mass3183.02
IUPAC Name3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESC#CCCCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cccc21.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OCC(=O)O)ccc1Cl.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2ccccc2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc2c(c1)OCCO2.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2nccs2)c1.CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl
InChIInChI=1S/C33H33FN4O3.C28H23FN2O3.2C25H20FN3O3S.C24H20ClFN2O5.C24H21FN2O4.C21H17ClN2O2/c1-4-5-6-7-11-28(39)36-15-17-38-16-13-23-24(9-8-10-27(23)38)30-29(20(2)3)31(37-32(30)33(40)41)25-18-21(34)19-26-22(25)12-14-35-26;1-16(2)24-25(17-8-10-20(11-9-17)34-19-6-4-3-5-7-19)27(28(32)33)31-26(24)22-14-18(29)15-23-21(22)12-13-30-23;1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19;1-13(2)20-21(14-4-3-5-16(10-14)32-25-28-8-9-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)6-7-27-19;1-11(2)20-21(16-9-13(3-4-17(16)25)33-10-19(29)30)23(24(31)32)28-22(20)15-7-12(26)8-18-14(15)5-6-27-18;1-12(2)20-21(13-3-4-18-19(9-13)31-8-7-30-18)23(24(28)29)27-22(20)16-10-14(25)11-17-15(16)5-6-26-17;1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h1,8-10,12-14,16,18-20,35,37H,5-7,11,15,17H2,2-3H3,(H,36,39)(H,40,41);3-16,30-31H,1-2H3,(H,32,33);2*3-13,27,29H,1-2H3,(H,30,31);3-9,11,27-28H,10H2,1-2H3,(H,29,30)(H,31,32);3-6,9-12,26-27H,7-8H2,1-2H3,(H,28,29);3-11,23-24H,2H2,1H3,(H,25,26)
InChIKeyIEUBUAVUAWSFEV-UHFFFAOYSA-N
XLogP45.93
TPSA634.65 Ų
H-Bond Donors23
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003186.34
LogP ≤ 545.93
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid (CID 165000613) is 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid is C#CCCCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cccc21.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OCC(=O)O)ccc1Cl.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2ccccc2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc2c(c1)OCCO2.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2nccs2)c1.CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccccc1Cl.
What is the InChIKey of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is IEUBUAVUAWSFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3.C28H23FN2O3.2C25H20FN3O3S.C24H20ClFN2O5.C24H21FN2O4.C21H17ClN2O2/c1-4-5-6-7-11-28(39)36-15-17-38-16-13-23-24(9-8-10-27(23)38)30-29(20(2)3)31(37-32(30)33(40)41)25-18-21(34)19-26-22(25)12-14-35-26;1-16(2)24-25(17-8-10-20(11-9-17)34-19-6-4-3-5-7-19)27(28(32)33)31-26(24)22-14-18(29)15-23-21(22)12-13-30-23;1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19;1-13(2)20-21(14-4-3-5-16(10-14)32-25-28-8-9-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)6-7-27-19;1-11(2)20-21(16-9-13(3-4-17(16)25)33-10-19(29)30)23(24(31)32)28-22(20)15-7-12(26)8-18-14(15)5-6-27-18;1-12(2)20-21(13-3-4-18-19(9-13)31-8-7-30-18)23(24(28)29)27-22(20)16-10-14(25)11-17-15(16)5-6-26-17;1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h1,8-10,12-14,16,18-20,35,37H,5-7,11,15,17H2,2-3H3,(H,36,39)(H,40,41);3-16,30-31H,1-2H3,(H,32,33);2*3-13,27,29H,1-2H3,(H,30,31);3-9,11,27-28H,10H2,1-2H3,(H,29,30)(H,31,32);3-6,9-12,26-27H,7-8H2,1-2H3,(H,28,29);3-11,23-24H,2H2,1H3,(H,25,26).
What are the key properties of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 3186.34 g/mol, XLogP of 45.93, 44 rotatable bonds, 23 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chlorophenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[1-[2-(hept-6-ynoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 165000613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).