3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C226H211Cl3F5N31O24S3 — CID 164980466

IUPAC3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc3[nH]ccc3c2)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.CC(C)c1c(-c2ccc3cc[nH]c3c2)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.CCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21.CCn1ccc2cc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)ccc21.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(=O)NCC3NC(C)=CS3)c2c1.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCNC(=O)Cc3cscn3)c2c1.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCNC(=O)c3nccs3)c2c1.Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2c(C)c[nH]c2c1
InChIInChI=1S/C32H32FN5O4S.C32H30FN5O4S.C31H28FN5O4S.C31H33FN4O4.C26H24ClN3O2.C26H24FN3O2.2C24H20ClN3O2/c1-16(2)28-29(31(32(40)41)37-30(28)23-9-18(33)10-24-20(23)5-7-34-24)22-11-19(42-4)12-25-21(22)6-8-38(25)14-26(39)35-13-27-36-17(3)15-43-27;1-17(2)28-29(31(32(40)41)37-30(28)24-10-18(33)11-25-21(24)4-6-34-25)23-13-20(42-3)14-26-22(23)5-8-38(26)9-7-35-27(39)12-19-15-43-16-36-19;1-16(2)25-26(28(31(39)40)36-27(25)22-12-17(32)13-23-19(22)4-6-33-23)21-14-18(41-3)15-24-20(21)5-9-37(24)10-7-34-29(38)30-35-8-11-42-30;1-5-6-26(37)34-10-12-36-11-8-21-22(15-19(40-4)16-25(21)36)28-27(17(2)3)29(35-30(28)31(38)39)23-13-18(32)14-24-20(23)7-9-33-24;1-4-30-12-10-15-13-16(5-8-20(15)30)24-21(14(2)3)23(25(29-24)26(31)32)22-17-9-11-28-19(17)7-6-18(22)27;1-12(2)21-23(18-7-13(3)8-20-22(18)14(4)11-29-20)25(26(31)32)30-24(21)17-9-15(27)10-19-16(17)5-6-28-19;1-12(2)19-21(20-15-8-10-27-18(15)6-4-16(20)25)23(24(29)30)28-22(19)14-3-5-17-13(11-14)7-9-26-17;1-12(2)19-21(20-15-8-10-26-17(15)6-5-16(20)25)23(24(29)30)28-22(19)14-4-3-13-7-9-27-18(13)11-14/h5-12,15-16,27,34,36-37H,13-14H2,1-4H3,(H,35,39)(H,40,41);4-6,8,10-11,13-17,34,37H,7,9,12H2,1-3H3,(H,35,39)(H,40,41);4-6,8-9,11-16,33,36H,7,10H2,1-3H3,(H,34,38)(H,39,40);7-9,11,13-17,33,35H,5-6,10,12H2,1-4H3,(H,34,37)(H,38,39);5-14,28-29H,4H2,1-3H3,(H,31,32);5-12,28-30H,1-4H3,(H,31,32);2*3-12,26-28H,1-2H3,(H,29,30)
InChIKeyFKEQWSYEBOMBJI-UHFFFAOYSA-N
MW4042.92 g/mol
LogP54.02
Rot. Bonds55

About 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 164980466) has the molecular formula C226H211Cl3F5N31O24S3 and a molecular weight of 4042.92 g/mol. Its IUPAC name is 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID164980466
Molecular FormulaC226H211Cl3F5N31O24S3
Molecular Weight4042.92 g/mol
Exact Mass4038.44
IUPAC Name3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc3[nH]ccc3c2)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.CC(C)c1c(-c2ccc3cc[nH]c3c2)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.CCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21.CCn1ccc2cc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)ccc21.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(=O)NCC3NC(C)=CS3)c2c1.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCNC(=O)Cc3cscn3)c2c1.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCNC(=O)c3nccs3)c2c1.Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2c(C)c[nH]c2c1
InChIInChI=1S/C32H32FN5O4S.C32H30FN5O4S.C31H28FN5O4S.C31H33FN4O4.C26H24ClN3O2.C26H24FN3O2.2C24H20ClN3O2/c1-16(2)28-29(31(32(40)41)37-30(28)23-9-18(33)10-24-20(23)5-7-34-24)22-11-19(42-4)12-25-21(22)6-8-38(25)14-26(39)35-13-27-36-17(3)15-43-27;1-17(2)28-29(31(32(40)41)37-30(28)24-10-18(33)11-25-21(24)4-6-34-25)23-13-20(42-3)14-26-22(23)5-8-38(26)9-7-35-27(39)12-19-15-43-16-36-19;1-16(2)25-26(28(31(39)40)36-27(25)22-12-17(32)13-23-19(22)4-6-33-23)21-14-18(41-3)15-24-20(21)5-9-37(24)10-7-34-29(38)30-35-8-11-42-30;1-5-6-26(37)34-10-12-36-11-8-21-22(15-19(40-4)16-25(21)36)28-27(17(2)3)29(35-30(28)31(38)39)23-13-18(32)14-24-20(23)7-9-33-24;1-4-30-12-10-15-13-16(5-8-20(15)30)24-21(14(2)3)23(25(29-24)26(31)32)22-17-9-11-28-19(17)7-6-18(22)27;1-12(2)21-23(18-7-13(3)8-20-22(18)14(4)11-29-20)25(26(31)32)30-24(21)17-9-15(27)10-19-16(17)5-6-28-19;1-12(2)19-21(20-15-8-10-27-18(15)6-4-16(20)25)23(24(29)30)28-22(19)14-3-5-17-13(11-14)7-9-26-17;1-12(2)19-21(20-15-8-10-26-17(15)6-5-16(20)25)23(24(29)30)28-22(19)14-4-3-13-7-9-27-18(13)11-14/h5-12,15-16,27,34,36-37H,13-14H2,1-4H3,(H,35,39)(H,40,41);4-6,8,10-11,13-17,34,37H,7,9,12H2,1-3H3,(H,35,39)(H,40,41);4-6,8-9,11-16,33,36H,7,10H2,1-3H3,(H,34,38)(H,39,40);7-9,11,13-17,33,35H,5-6,10,12H2,1-4H3,(H,34,37)(H,38,39);5-14,28-29H,4H2,1-3H3,(H,31,32);5-12,28-30H,1-4H3,(H,31,32);2*3-12,26-28H,1-2H3,(H,29,30)
InChIKeyFKEQWSYEBOMBJI-UHFFFAOYSA-N
XLogP54.02
TPSA814.19 Ų
H-Bond Donors32
H-Bond Acceptors27
Rotatable Bonds55
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004042.92
LogP ≤ 554.02
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1027

Analyze 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 164980466) is 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2ccc3[nH]ccc3c2)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.CC(C)c1c(-c2ccc3cc[nH]c3c2)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.CCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21.CCn1ccc2cc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)ccc21.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(=O)NCC3NC(C)=CS3)c2c1.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCNC(=O)Cc3cscn3)c2c1.COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CCNC(=O)c3nccs3)c2c1.Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2c(C)c[nH]c2c1.
What is the InChIKey of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FKEQWSYEBOMBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4S.C32H30FN5O4S.C31H28FN5O4S.C31H33FN4O4.C26H24ClN3O2.C26H24FN3O2.2C24H20ClN3O2/c1-16(2)28-29(31(32(40)41)37-30(28)23-9-18(33)10-24-20(23)5-7-34-24)22-11-19(42-4)12-25-21(22)6-8-38(25)14-26(39)35-13-27-36-17(3)15-43-27;1-17(2)28-29(31(32(40)41)37-30(28)24-10-18(33)11-25-21(24)4-6-34-25)23-13-20(42-3)14-26-22(23)5-8-38(26)9-7-35-27(39)12-19-15-43-16-36-19;1-16(2)25-26(28(31(39)40)36-27(25)22-12-17(32)13-23-19(22)4-6-33-23)21-14-18(41-3)15-24-20(21)5-9-37(24)10-7-34-29(38)30-35-8-11-42-30;1-5-6-26(37)34-10-12-36-11-8-21-22(15-19(40-4)16-25(21)36)28-27(17(2)3)29(35-30(28)31(38)39)23-13-18(32)14-24-20(23)7-9-33-24;1-4-30-12-10-15-13-16(5-8-20(15)30)24-21(14(2)3)23(25(29-24)26(31)32)22-17-9-11-28-19(17)7-6-18(22)27;1-12(2)21-23(18-7-13(3)8-20-22(18)14(4)11-29-20)25(26(31)32)30-24(21)17-9-15(27)10-19-16(17)5-6-28-19;1-12(2)19-21(20-15-8-10-27-18(15)6-4-16(20)25)23(24(29)30)28-22(19)14-3-5-17-13(11-14)7-9-26-17;1-12(2)19-21(20-15-8-10-26-17(15)6-5-16(20)25)23(24(29)30)28-22(19)14-4-3-13-7-9-27-18(13)11-14/h5-12,15-16,27,34,36-37H,13-14H2,1-4H3,(H,35,39)(H,40,41);4-6,8,10-11,13-17,34,37H,7,9,12H2,1-3H3,(H,35,39)(H,40,41);4-6,8-9,11-16,33,36H,7,10H2,1-3H3,(H,34,38)(H,39,40);7-9,11,13-17,33,35H,5-6,10,12H2,1-4H3,(H,34,37)(H,38,39);5-14,28-29H,4H2,1-3H3,(H,31,32);5-12,28-30H,1-4H3,(H,31,32);2*3-12,26-28H,1-2H3,(H,29,30).
What are the key properties of 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 4042.92 g/mol, XLogP of 54.02, 55 rotatable bonds, 32 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(butanoylamino)ethyl]-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(5-chloro-1H-indol-4-yl)-5-(1H-indol-6-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(3,6-dimethyl-1H-indol-4-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-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164980466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).