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

C194H169Br2N13O20 — CID 159875102

IUPAC2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CCC(NC(=O)c1ccc2c(c1)c(C)cn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.CCC(NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc(Br)cc1.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C34H32N2O3.C33H30N2O3.C32H27BrN2O3.C32H27N3O5.C32H28N2O3.C31H25BrN2O3/c1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)34(38)39;1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-29(19-26)22(2)20-35(31)21-23-13-15-24(16-14-23)27-11-7-8-12-28(27)33(37)38;1-20-18-35(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-21(2)23-11-14-26(33)15-12-23;1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40;1-2-29(24-8-4-3-5-9-24)33-31(35)26-16-17-30-25(20-26)18-19-34(30)21-22-12-14-23(15-13-22)27-10-6-7-11-28(27)32(36)37;1-20(22-10-13-26(32)14-11-22)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-21-6-8-23(9-7-21)27-4-2-3-5-28(27)31(36)37/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37);2-18,20H,19H2,1H3,(H,33,35)(H,36,37)/t;;2*21-;;20-/m..00.0/s1
InChIKeyNSUNSVNYGQJCKA-FGIDUTDKSA-N
MW3162.36 g/mol
LogP43.42
Rot. Bonds46

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

2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 159875102) has the molecular formula C194H169Br2N13O20 and a molecular weight of 3162.36 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID159875102
Molecular FormulaC194H169Br2N13O20
Molecular Weight3162.36 g/mol
Exact Mass3158.10
IUPAC Name2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CCC(NC(=O)c1ccc2c(c1)c(C)cn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.CCC(NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc(Br)cc1.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C34H32N2O3.C33H30N2O3.C32H27BrN2O3.C32H27N3O5.C32H28N2O3.C31H25BrN2O3/c1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)34(38)39;1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-29(19-26)22(2)20-35(31)21-23-13-15-24(16-14-23)27-11-7-8-12-28(27)33(37)38;1-20-18-35(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-21(2)23-11-14-26(33)15-12-23;1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40;1-2-29(24-8-4-3-5-9-24)33-31(35)26-16-17-30-25(20-26)18-19-34(30)21-22-12-14-23(15-13-22)27-10-6-7-11-28(27)32(36)37;1-20(22-10-13-26(32)14-11-22)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-21-6-8-23(9-7-21)27-4-2-3-5-28(27)31(36)37/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37);2-18,20H,19H2,1H3,(H,33,35)(H,36,37)/t;;2*21-;;20-/m..00.0/s1
InChIKeyNSUNSVNYGQJCKA-FGIDUTDKSA-N
XLogP43.42
TPSA471.12 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003162.36
LogP ≤ 543.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]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

(S)-4'-((5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
CID 50919249
2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921710
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 52921711
4-[[3-[2-Carboxy-2-[[7-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]indol-1-yl]methyl]benzoic acid
CID 155515705
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid;N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;tetrakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[2-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158284498
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158777895
2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 159992041
CID 160265155
CID 160265155
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 160885663
2-[4-[[2,3-dimethyl-5-[[(1R)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1R)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(5-fluoro-2-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 161487964
2-[4-[[5-[[(1R)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-3-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 162205248

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 159875102) is 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1-c1ccc(C(=O)O)cc1)c1ccccc1.CCC(NC(=O)c1ccc2c(c1)c(C)cn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.CCC(NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccccc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc(Br)cc1.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NSUNSVNYGQJCKA-FGIDUTDKSA-N. The full InChI is InChI=1S/C34H32N2O3.C33H30N2O3.C32H27BrN2O3.C32H27N3O5.C32H28N2O3.C31H25BrN2O3/c1-4-31(25-10-6-5-7-11-25)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-28-12-8-9-13-29(28)24-14-16-26(17-15-24)34(38)39;1-3-30(25-9-5-4-6-10-25)34-32(36)26-17-18-31-29(19-26)22(2)20-35(31)21-23-13-15-24(16-14-23)27-11-7-8-12-28(27)33(37)38;1-20-18-35(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)34-21(2)23-11-14-26(33)15-12-23;1-20-18-34(19-22-7-9-24(10-8-22)27-5-3-4-6-28(27)32(37)38)30-16-13-25(17-29(20)30)31(36)33-21(2)23-11-14-26(15-12-23)35(39)40;1-2-29(24-8-4-3-5-9-24)33-31(35)26-16-17-30-25(20-26)18-19-34(30)21-22-12-14-23(15-13-22)27-10-6-7-11-28(27)32(36)37;1-20(22-10-13-26(32)14-11-22)33-30(35)25-12-15-29-24(18-25)16-17-34(29)19-21-6-8-23(9-7-21)27-4-2-3-5-28(27)31(36)37/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39);4-20,30H,3,21H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,34,36)(H,37,38);3-18,21H,19H2,1-2H3,(H,33,36)(H,37,38);3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37);2-18,20H,19H2,1H3,(H,33,35)(H,36,37)/t;;2*21-;;20-/m..00.0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3162.36 g/mol, XLogP of 43.42, 46 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-3-methylindol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[2,3-dimethyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[3-methyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 159875102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).