2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C260H234F3N19O29 — CID 161430463

IUPAC2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(CN)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12
InChIInChI=1S/C33H29N3O5.C33H31N3O3.C33H28N2O5.C33H30N2O4.C32H26F2N2O3.C32H27FN2O3.C32H29N3O3.C32H34N2O3/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41;1-21-22(2)36(20-23-10-12-26(13-11-23)28-8-3-4-9-29(28)33(38)39)31-15-14-27(17-30(21)31)32(37)35-19-25-7-5-6-24(16-25)18-34;1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(33)15-10-22;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);3-17H,18-20,34H2,1-2H3,(H,35,37)(H,38,39);3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37)/t21-;;;30-;;;;/m0..0..../s1
InChIKeyVXYCBBNCVJTTEZ-MEVUGKBISA-N
MW4145.83 g/mol
LogP52.38
Rot. Bonds59

About 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 161430463) has the molecular formula C260H234F3N19O29 and a molecular weight of 4145.83 g/mol. Its IUPAC name is 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID161430463
Molecular FormulaC260H234F3N19O29
Molecular Weight4145.83 g/mol
Exact Mass4142.74
IUPAC Name2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(CN)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12
InChIInChI=1S/C33H29N3O5.C33H31N3O3.C33H28N2O5.C33H30N2O4.C32H26F2N2O3.C32H27FN2O3.C32H29N3O3.C32H34N2O3/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41;1-21-22(2)36(20-23-10-12-26(13-11-23)28-8-3-4-9-29(28)33(38)39)31-15-14-27(17-30(21)31)32(37)35-19-25-7-5-6-24(16-25)18-34;1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(33)15-10-22;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);3-17H,18-20,34H2,1-2H3,(H,35,37)(H,38,39);3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37)/t21-;;;30-;;;;/m0..0..../s1
InChIKeyVXYCBBNCVJTTEZ-MEVUGKBISA-N
XLogP52.38
TPSA704.51 Ų
H-Bond Donors19
H-Bond Acceptors31
Rotatable Bonds59
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004145.83
LogP ≤ 552.38
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1031

Analyze 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 161430463) is 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(F)cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(CN)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc12.
What is the InChIKey of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is VXYCBBNCVJTTEZ-MEVUGKBISA-N. The full InChI is InChI=1S/C33H29N3O5.C33H31N3O3.C33H28N2O5.C33H30N2O4.C32H26F2N2O3.C32H27FN2O3.C32H29N3O3.C32H34N2O3/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41;1-21-22(2)36(20-23-10-12-26(13-11-23)28-8-3-4-9-29(28)33(38)39)31-15-14-27(17-30(21)31)32(37)35-19-25-7-5-6-24(16-25)18-34;1-20-21(2)35(18-22-7-10-24(11-8-22)26-5-3-4-6-27(26)33(37)38)29-13-12-25(16-28(20)29)32(36)34-17-23-9-14-30-31(15-23)40-19-39-30;1-21-22(2)35(19-23-12-14-24(15-13-23)27-10-6-7-11-28(27)33(38)39)31-17-16-26(18-29(21)31)32(37)34-30(20-36)25-8-4-3-5-9-25;1-19-20(2)36(18-21-7-10-23(11-8-21)25-5-3-4-6-26(25)32(38)39)30-14-12-24(16-27(19)30)31(37)35-17-22-9-13-28(33)29(34)15-22;1-20-21(2)35(19-23-7-11-24(12-8-23)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-18-22-9-14-26(33)15-10-22;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39);3-17H,18-20,34H2,1-2H3,(H,35,37)(H,38,39);3-16H,17-19H2,1-2H3,(H,34,36)(H,37,38);3-18,30,36H,19-20H2,1-2H3,(H,34,37)(H,38,39);3-16H,17-18H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19H2,1-2H3,(H,34,36)(H,37,38);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37)/t21-;;;30-;;;;/m0..0..../s1.
What are the key properties of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 4145.83 g/mol, XLogP of 52.38, 59 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-fluorophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 161430463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).