3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C323H277Br4N25O40 — CID 157064562

IUPAC3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc([N+](=O)[O-])cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)CCc3ccccc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C35H34N2O3.2C33H29BrN2O3.2C33H29N3O5.C32H27N3O5.2C31H25BrN2O3.2C31H25N3O5/c1-23(13-14-26-9-5-4-6-10-26)36-34(38)29-19-20-33-32(21-29)24(2)25(3)37(33)22-27-15-17-28(18-16-27)30-11-7-8-12-31(30)35(39)40;1-20-22(3)36(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)35-21(2)23-11-14-28(34)15-12-23;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41;1-20-22(3)35(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)23-12-15-28(16-13-23)36(40)41;1-20-21(2)34(19-22-11-13-23(14-12-22)26-8-4-5-9-27(26)32(37)38)30-16-15-24(17-28(20)30)31(36)33-18-25-7-3-6-10-29(25)35(39)40;1-20(21-9-12-27(32)13-10-21)33-30(35)24-11-14-29-23(18-24)15-16-34(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-20(21-9-12-27(13-10-21)34(38)39)32-30(35)24-11-14-29-23(18-24)15-16-33(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-10-13-27(14-11-21)34(38)39)32-30(35)25-12-15-29-24(18-25)16-17-33(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37/h4-12,15-21,23H,13-14,22H2,1-3H3,(H,36,38)(H,39,40);2*4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);2*4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,33,36)(H,37,38);2*2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2*2-18,20H,19H2,1H3,(H,32,35)(H,36,37)/t;4*21-;;4*20-/m.0000.0000/s1
InChIKeyABSLKMUTRBLNOI-PDOJPPSUSA-N
MW5468.52 g/mol
LogP71.45
Rot. Bonds77

About 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 157064562) has the molecular formula C323H277Br4N25O40 and a molecular weight of 5468.52 g/mol. Its IUPAC name is 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID157064562
Molecular FormulaC323H277Br4N25O40
Molecular Weight5468.52 g/mol
Exact Mass5460.71
IUPAC Name3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc([N+](=O)[O-])cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)CCc3ccccc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C35H34N2O3.2C33H29BrN2O3.2C33H29N3O5.C32H27N3O5.2C31H25BrN2O3.2C31H25N3O5/c1-23(13-14-26-9-5-4-6-10-26)36-34(38)29-19-20-33-32(21-29)24(2)25(3)37(33)22-27-15-17-28(18-16-27)30-11-7-8-12-31(30)35(39)40;1-20-22(3)36(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)35-21(2)23-11-14-28(34)15-12-23;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41;1-20-22(3)35(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)23-12-15-28(16-13-23)36(40)41;1-20-21(2)34(19-22-11-13-23(14-12-22)26-8-4-5-9-27(26)32(37)38)30-16-15-24(17-28(20)30)31(36)33-18-25-7-3-6-10-29(25)35(39)40;1-20(21-9-12-27(32)13-10-21)33-30(35)24-11-14-29-23(18-24)15-16-34(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-20(21-9-12-27(13-10-21)34(38)39)32-30(35)24-11-14-29-23(18-24)15-16-33(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-10-13-27(14-11-21)34(38)39)32-30(35)25-12-15-29-24(18-25)16-17-33(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37/h4-12,15-21,23H,13-14,22H2,1-3H3,(H,36,38)(H,39,40);2*4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);2*4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,33,36)(H,37,38);2*2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2*2-18,20H,19H2,1H3,(H,32,35)(H,36,37)/t;4*21-;;4*20-/m.0000.0000/s1
InChIKeyABSLKMUTRBLNOI-PDOJPPSUSA-N
XLogP71.45
TPSA929.00 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds77
Heavy Atoms392
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005468.52
LogP ≤ 571.45
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Analyze 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 157064562) is 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc(Br)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)O)c2)c1)c1ccc([N+](=O)[O-])cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)CCc3ccccc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1c(C)n(Cc2ccccc2-c2cccc(C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ABSLKMUTRBLNOI-PDOJPPSUSA-N. The full InChI is InChI=1S/C35H34N2O3.2C33H29BrN2O3.2C33H29N3O5.C32H27N3O5.2C31H25BrN2O3.2C31H25N3O5/c1-23(13-14-26-9-5-4-6-10-26)36-34(38)29-19-20-33-32(21-29)24(2)25(3)37(33)22-27-15-17-28(18-16-27)30-11-7-8-12-31(30)35(39)40;1-20-22(3)36(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)35-21(2)23-11-14-28(34)15-12-23;1-20-22(3)36(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)35-21(2)23-12-15-28(34)16-13-23;1-20-22(3)35(19-27-7-4-5-10-29(27)24-8-6-9-26(17-24)33(38)39)31-16-13-25(18-30(20)31)32(37)34-21(2)23-11-14-28(15-12-23)36(40)41;1-20-22(3)35(19-27-6-4-5-7-29(27)24-8-10-25(11-9-24)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)23-12-15-28(16-13-23)36(40)41;1-20-21(2)34(19-22-11-13-23(14-12-22)26-8-4-5-9-27(26)32(37)38)30-16-15-24(17-28(20)30)31(36)33-18-25-7-3-6-10-29(25)35(39)40;1-20(21-9-12-27(32)13-10-21)33-30(35)24-11-14-29-23(18-24)15-16-34(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-10-13-27(32)14-11-21)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-20(21-9-12-27(13-10-21)34(38)39)32-30(35)24-11-14-29-23(18-24)15-16-33(29)19-26-5-2-3-8-28(26)22-6-4-7-25(17-22)31(36)37;1-20(21-10-13-27(14-11-21)34(38)39)32-30(35)25-12-15-29-24(18-25)16-17-33(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37/h4-12,15-21,23H,13-14,22H2,1-3H3,(H,36,38)(H,39,40);2*4-18,21H,19H2,1-3H3,(H,35,37)(H,38,39);2*4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,33,36)(H,37,38);2*2-18,20H,19H2,1H3,(H,33,35)(H,36,37);2*2-18,20H,19H2,1H3,(H,32,35)(H,36,37)/t;4*21-;;4*20-/m.0000.0000/s1.
What are the key properties of 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 5468.52 g/mol, XLogP of 71.45, 77 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 157064562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).