4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

C86H105F12N9O8 — CID 158752117

IUPAC4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCOC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COC(=O)c1c(C)n(C(C)C2CCNC(C(F)(F)F)C2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCN(C)C(C(F)(F)F)C1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)C3CCN(C)C(C(F)(F)F)C3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C28H34F3N3O2.C20H25F3N2O2.2C19H23F3N2O2/c1-16-14-17(2)32-27(36)21(16)10-11-24(35)26-19(4)34(23-9-7-6-8-22(23)26)18(3)20-12-13-33(5)25(15-20)28(29,30)31;1-12(14-9-10-24(3)17(11-14)20(21,22)23)25-13(2)18(19(26)27-4)15-7-5-6-8-16(15)25;1-11(13-8-9-23-16(10-13)19(20,21)22)24-12(2)17(18(25)26-3)14-6-4-5-7-15(14)24;1-11(13-8-9-23(3)16(10-13)19(20,21)22)24-12(2)17(18(25)26)14-6-4-5-7-15(14)24/h6-9,14,18,20,25H,10-13,15H2,1-5H3,(H,32,36);5-8,12,14,17H,9-11H2,1-4H3;4-7,11,13,16,23H,8-10H2,1-3H3;4-7,11,13,16H,8-10H2,1-3H3,(H,25,26)
InChIKeyINPNKNMRTIVFBV-UHFFFAOYSA-N
MW1620.82 g/mol
LogP19.18
Rot. Bonds15

About 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (PubChem CID 158752117) has the molecular formula C86H105F12N9O8 and a molecular weight of 1620.82 g/mol. Its IUPAC name is 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
PubChem CID158752117
Molecular FormulaC86H105F12N9O8
Molecular Weight1620.82 g/mol
Exact Mass1619.79
IUPAC Name4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCOC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COC(=O)c1c(C)n(C(C)C2CCNC(C(F)(F)F)C2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCN(C)C(C(F)(F)F)C1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)C3CCN(C)C(C(F)(F)F)C3)c3ccccc23)c(=O)[nH]1
InChIInChI=1S/C28H34F3N3O2.C20H25F3N2O2.2C19H23F3N2O2/c1-16-14-17(2)32-27(36)21(16)10-11-24(35)26-19(4)34(23-9-7-6-8-22(23)26)18(3)20-12-13-33(5)25(15-20)28(29,30)31;1-12(14-9-10-24(3)17(11-14)20(21,22)23)25-13(2)18(19(26)27-4)15-7-5-6-8-16(15)25;1-11(13-8-9-23-16(10-13)19(20,21)22)24-12(2)17(18(25)26-3)14-6-4-5-7-15(14)24;1-11(13-8-9-23(3)16(10-13)19(20,21)22)24-12(2)17(18(25)26)14-6-4-5-7-15(14)24/h6-9,14,18,20,25H,10-13,15H2,1-5H3,(H,32,36);5-8,12,14,17H,9-11H2,1-4H3;4-7,11,13,16,23H,8-10H2,1-3H3;4-7,11,13,16H,8-10H2,1-3H3,(H,25,26)
InChIKeyINPNKNMRTIVFBV-UHFFFAOYSA-N
XLogP19.18
TPSA181.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.82
LogP ≤ 519.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid with MolForge

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Related Compounds

5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
1-amino-5,5,5-trifluoropentan-2-one;methyl 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;methyl 6-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-prop-1-ynylpyridine-3-carboxylate;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)indolizine-8-carboxamide
CID 123964043
methyl 2-methyl-1-[(1R)-1-piperidin-4-ylethyl]indole-3-carboxylate;methyl 2-methyl-1-[(1R)-1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]ethyl]indole-3-carboxylate;1,1,1-trifluoro-3-iodopropane
CID 157109998
3-[3-[1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[1-[1-(1-cyclobutyl-3-methylpiperidin-4-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[1-[1-[1-(2,2-difluoropropyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[1-[1-[1-(2-fluoropropyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-(2-methylcyclohexyl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 157252164
Methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 157399393
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]ethanone
CID 158057013
1-amino-5,5,5-trifluoropentan-2-one;methyl 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)indolizine-8-carboxamide
CID 158080984
N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158219823
4-chloro-3-[3-[1-[(1R)-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-6-methyl-1H-pyridin-2-one;N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(1-propylpiperidin-4-yl)ethyl]indole-3-carboxamide;3-[3-[1-[(1R)-1-[1-(3,3-difluorobutyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-(difluoromethoxy)-6-methyl-1H-pyridin-2-one;3-[3-[1-[(1R)-1-[1-(3,3-difluorobutyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-ethyl-6-methyl-1H-pyridin-2-one;3-[3-[1-[(1R)-1-[1-(3,3-difluorobutyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-6-methyl-4-(methylamino)-1H-pyridin-2-one;3-[3-[1-[(1R)-1-[1-(2-fluoropropyl)piperidin-4-yl]propyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
CID 158384253
4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;bis(4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one)
CID 158406154

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (CID 158752117) is 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is COC(=O)c1c(C)n(C(C)C2CCN(C)C(C(F)(F)F)C2)c2ccccc12.COC(=O)c1c(C)n(C(C)C2CCNC(C(F)(F)F)C2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)C1CCN(C)C(C(F)(F)F)C1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)C3CCN(C)C(C(F)(F)F)C3)c3ccccc23)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is INPNKNMRTIVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2.C20H25F3N2O2.2C19H23F3N2O2/c1-16-14-17(2)32-27(36)21(16)10-11-24(35)26-19(4)34(23-9-7-6-8-22(23)26)18(3)20-12-13-33(5)25(15-20)28(29,30)31;1-12(14-9-10-24(3)17(11-14)20(21,22)23)25-13(2)18(19(26)27-4)15-7-5-6-8-16(15)25;1-11(13-8-9-23-16(10-13)19(20,21)22)24-12(2)17(18(25)26-3)14-6-4-5-7-15(14)24;1-11(13-8-9-23(3)16(10-13)19(20,21)22)24-12(2)17(18(25)26)14-6-4-5-7-15(14)24/h6-9,14,18,20,25H,10-13,15H2,1-5H3,(H,32,36);5-8,12,14,17H,9-11H2,1-4H3;4-7,11,13,16,23H,8-10H2,1-3H3;4-7,11,13,16H,8-10H2,1-3H3,(H,25,26).
What are the key properties of 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 1620.82 g/mol, XLogP of 19.18, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 158752117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).