3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid

C113H117BrF3N15O18 — CID 158830452

IUPAC3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CCCN)c2c1.NCCCc1c(C(=O)O)[nH]c2ccc(-c3ccc(F)cc3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(-c3cccc(F)c3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(-c3ccccc3F)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(C(N)=O)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(CC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C21H22N2O4.3C18H17FN2O2.C13H15N3O3.C13H16N2O3.C12H13BrN2O2/c22-10-4-7-16-17-11-15(8-9-18(17)23-20(16)21(25)26)12-19(24)27-13-14-5-2-1-3-6-14;19-13-4-1-3-11(9-13)12-6-7-16-15(10-12)14(5-2-8-20)17(21-16)18(22)23;19-13-6-3-11(4-7-13)12-5-8-16-15(10-12)14(2-1-9-20)17(21-16)18(22)23;19-15-6-2-1-4-12(15)11-7-8-16-14(10-11)13(5-3-9-20)17(21-16)18(22)23;14-5-1-2-8-9-6-7(12(15)17)3-4-10(9)16-11(8)13(18)19;1-18-8-4-5-11-10(7-8)9(3-2-6-14)12(15-11)13(16)17;13-7-3-4-10-9(6-7)8(2-1-5-14)11(15-10)12(16)17/h1-3,5-6,8-9,11,23H,4,7,10,12-13,22H2,(H,25,26);1,3-4,6-7,9-10,21H,2,5,8,20H2,(H,22,23);3-8,10,21H,1-2,9,20H2,(H,22,23);1-2,4,6-8,10,21H,3,5,9,20H2,(H,22,23);3-4,6,16H,1-2,5,14H2,(H2,15,17)(H,18,19);4-5,7,15H,2-3,6,14H2,1H3,(H,16,17);3-4,6,15H,1-2,5,14H2,(H,16,17)
InChIKeyIWYZATSAPBKNED-UHFFFAOYSA-N
MW2110.16 g/mol
LogP18.88
Rot. Bonds37

About 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid (PubChem CID 158830452) has the molecular formula C113H117BrF3N15O18 and a molecular weight of 2110.16 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid
PubChem CID158830452
Molecular FormulaC113H117BrF3N15O18
Molecular Weight2110.16 g/mol
Exact Mass2107.78
IUPAC Name3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CCCN)c2c1.NCCCc1c(C(=O)O)[nH]c2ccc(-c3ccc(F)cc3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(-c3cccc(F)c3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(-c3ccccc3F)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(C(N)=O)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(CC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C21H22N2O4.3C18H17FN2O2.C13H15N3O3.C13H16N2O3.C12H13BrN2O2/c22-10-4-7-16-17-11-15(8-9-18(17)23-20(16)21(25)26)12-19(24)27-13-14-5-2-1-3-6-14;19-13-4-1-3-11(9-13)12-6-7-16-15(10-12)14(5-2-8-20)17(21-16)18(22)23;19-13-6-3-11(4-7-13)12-5-8-16-15(10-12)14(2-1-9-20)17(21-16)18(22)23;19-15-6-2-1-4-12(15)11-7-8-16-14(10-11)13(5-3-9-20)17(21-16)18(22)23;14-5-1-2-8-9-6-7(12(15)17)3-4-10(9)16-11(8)13(18)19;1-18-8-4-5-11-10(7-8)9(3-2-6-14)12(15-11)13(16)17;13-7-3-4-10-9(6-7)8(2-1-5-14)11(15-10)12(16)17/h1-3,5-6,8-9,11,23H,4,7,10,12-13,22H2,(H,25,26);1,3-4,6-7,9-10,21H,2,5,8,20H2,(H,22,23);3-8,10,21H,1-2,9,20H2,(H,22,23);1-2,4,6-8,10,21H,3,5,9,20H2,(H,22,23);3-4,6,16H,1-2,5,14H2,(H2,15,17)(H,18,19);4-5,7,15H,2-3,6,14H2,1H3,(H,16,17);3-4,6,15H,1-2,5,14H2,(H,16,17)
InChIKeyIWYZATSAPBKNED-UHFFFAOYSA-N
XLogP18.88
TPSA632.39 Ų
H-Bond Donors22
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002110.16
LogP ≤ 518.88
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

4-Amino-3-[[2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-[1-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]-4-(methylamino)-4-oxobutanoyl]-propylamino]-2,3-bis[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-4-oxobutanoic acid
CID 87896359
3-[N-[4-[(2-aminophenyl)carbamoyl]phenyl]-C-methylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxylic acid;N-(2-aminophenyl)-4-[1-(2-hydroxy-1H-indol-3-yl)ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]ethylideneamino]benzamide;methyl 2-hydroxy-3-[C-methyl-N-[4-(methylcarbamoyl)phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 137045493
5-bromo-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-chloro-N-[(1-methylpiperidin-4-yl)-phenylmethyl]-1H-indole-2-carboxamide;5-chloro-N-[(1R)-1-phenylethyl]-2,3-dihydro-1H-indole-2-carboxamide;5-ethoxy-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-ethyl-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-propan-2-yloxy-1H-indole-2-carboxamide;N-[(1R)-1-phenylethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 157127123
H-DL-Trp(5-Me)-OH.H-DL-Trp(Me)-OH.H-DL-Trp(5-OMe)-OH.H-D-Trp-OH.H-DL-Trp(5-OH)-OH.H-DL-Trp(6-F)-OH.H-DL-Trp(5-F)-OH.H-DL-Trp(5-Br)-OH.H-Pip-OH
CID 157220454
sodium;tert-butyl N-[(2S)-1-[(3,5-diphenyl-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-diphenyl-1H-indole-2-carboxamide);3,5-diphenyl-1H-indole-2-carboxylic acid;methane;methyl 3,5-dibromo-1H-indole-2-carboxylate;methyl 3,5-diphenyl-1H-indole-2-carboxylate;hydroxide;hydrochloride
CID 157318909
adamantan-1-amine;2-[(1-adamantylamino)methyl]-1H-indol-5-ol;N-(1-adamantyl)-5-methoxy-1H-indole-2-carboxamide;5-methoxy-1H-indole-2-carboxylic acid;N-[(5-methoxy-1H-indol-2-yl)methyl]adamantan-1-amine;tribromoborane
CID 157338797
CID 157397111
CID 157397111
sodium;ethyl 5-methyl-1H-indole-2-carboxylate;ethyl 5-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indole-2-carboxylate;(2R)-1-[3-(4-iodophenoxy)propyl]-2-methylpyrrolidine;5-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indole-2-carboxylic acid;[5-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]indol-2-yl]-pyrrolidin-1-ylmethanone;trans-(1R,2R)-cyclohexane-1,2-diamine;hydroxide
CID 157720521
CID 157855516
CID 157855516
CID 158057721
CID 158057721
9-(4-aminophenyl)-6-formyloxycarbazole-3-carboxylic acid;tris(carbon dioxide);6-formyloxy-9H-carbazole-3-carboxylic acid;4-iodoaniline;propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate;propyl 9-(4-iodophenyl)-6-propylcarbazole-3-carboxylate;propyl 6-propyl-9H-carbazole-3-carboxylate
CID 158185972
CID 158332380
CID 158332380

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid (CID 158830452) is 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid is COc1ccc2[nH]c(C(=O)O)c(CCCN)c2c1.NCCCc1c(C(=O)O)[nH]c2ccc(-c3ccc(F)cc3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(-c3cccc(F)c3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(-c3ccccc3F)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(C(N)=O)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(CC(=O)OCc3ccccc3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid?
The InChIKey is IWYZATSAPBKNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4.3C18H17FN2O2.C13H15N3O3.C13H16N2O3.C12H13BrN2O2/c22-10-4-7-16-17-11-15(8-9-18(17)23-20(16)21(25)26)12-19(24)27-13-14-5-2-1-3-6-14;19-13-4-1-3-11(9-13)12-6-7-16-15(10-12)14(5-2-8-20)17(21-16)18(22)23;19-13-6-3-11(4-7-13)12-5-8-16-15(10-12)14(2-1-9-20)17(21-16)18(22)23;19-15-6-2-1-4-12(15)11-7-8-16-14(10-11)13(5-3-9-20)17(21-16)18(22)23;14-5-1-2-8-9-6-7(12(15)17)3-4-10(9)16-11(8)13(18)19;1-18-8-4-5-11-10(7-8)9(3-2-6-14)12(15-11)13(16)17;13-7-3-4-10-9(6-7)8(2-1-5-14)11(15-10)12(16)17/h1-3,5-6,8-9,11,23H,4,7,10,12-13,22H2,(H,25,26);1,3-4,6-7,9-10,21H,2,5,8,20H2,(H,22,23);3-8,10,21H,1-2,9,20H2,(H,22,23);1-2,4,6-8,10,21H,3,5,9,20H2,(H,22,23);3-4,6,16H,1-2,5,14H2,(H2,15,17)(H,18,19);4-5,7,15H,2-3,6,14H2,1H3,(H,16,17);3-4,6,15H,1-2,5,14H2,(H,16,17).
What are the key properties of 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid has a molecular weight of 2110.16 g/mol, XLogP of 18.88, 37 rotatable bonds, 22 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-bromo-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-carbamoyl-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(3-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-methoxy-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-(2-oxo-2-phenylmethoxyethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158830452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).