(5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)

C169H156N16O32+8 — CID 158747866

IUPAC(5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.C[n+]1cccc(C(=O)OCn2ccc3ccccc32)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1
InChIInChI=1S/3C25H23N2O5.C24H20N2O3.3C18H17N2O4.C16H15N2O2/c3*1-26-12-6-9-19(15-26)24(28)32-17-27-22-11-10-21(31-16-18-7-4-3-5-8-18)13-20(22)14-23(27)25(29)30-2;1-26-11-5-6-17(15-26)12-23(27)29-16-21-14-20-13-19(9-10-22(20)25-21)24(28)18-7-3-2-4-8-18;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;1-17-9-4-6-14(11-17)16(19)20-12-18-10-8-13-5-2-3-7-15(13)18/h3*3-15H,16-17H2,1-2H3;2-11,13-15H,12,16H2,1H3;3*3-11H,12H2,1-2H3;2-11H,12H2,1H3/q3*+1;;4*+1/p+1
InChIKeyICSPNXVRROHCFA-UHFFFAOYSA-O
MW2923.19 g/mol
LogP22.93
Rot. Bonds42

About (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)

(5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) (PubChem CID 158747866) has the molecular formula C169H156N16O32+8 and a molecular weight of 2923.19 g/mol. Its IUPAC name is (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate).

Molecular Properties

Compound Name(5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)
PubChem CID158747866
Molecular FormulaC169H156N16O32+8
Molecular Weight2923.19 g/mol
Exact Mass2921.10
IUPAC Name(5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.C[n+]1cccc(C(=O)OCn2ccc3ccccc32)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1
InChIInChI=1S/3C25H23N2O5.C24H20N2O3.3C18H17N2O4.C16H15N2O2/c3*1-26-12-6-9-19(15-26)24(28)32-17-27-22-11-10-21(31-16-18-7-4-3-5-8-18)13-20(22)14-23(27)25(29)30-2;1-26-11-5-6-17(15-26)12-23(27)29-16-21-14-20-13-19(9-10-22(20)25-21)24(28)18-7-3-2-4-8-18;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;1-17-9-4-6-14(11-17)16(19)20-12-18-10-8-13-5-2-3-7-15(13)18/h3*3-15H,16-17H2,1-2H3;2-11,13-15H,12,16H2,1H3;3*3-11H,12H2,1-2H3;2-11H,12H2,1H3/q3*+1;;4*+1/p+1
InChIKeyICSPNXVRROHCFA-UHFFFAOYSA-O
XLogP22.93
TPSA494.30 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002923.19
LogP ≤ 522.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) with MolForge

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Related Compounds

Disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide
CID 159163945
1-[1-[3-(4-Benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[4-(4-butylpiperidin-1-yl)butyl]indol-3-yl]ethanone;1-[1-[3-(4-butylpiperidin-1-yl)propyl]indol-3-yl]propan-1-one;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[2-methyl-3-[4-(1-phenylethyl)piperazin-1-yl]propyl]indol-3-yl]ethanone;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 159700021
2-(1-benzofuran-2-yl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid;2-(1H-indol-5-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(1H-indol-5-yl)-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]quinoxaline-6-carboxylic acid
CID 160699930
1-[1-[3-(4-Benzoylpiperidin-1-yl)propyl]-5-methoxyindol-3-yl]ethanone;1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-6-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]-5-methoxyindol-3-yl]ethanone;1-[6-methoxy-1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]ethanone;1-[1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indol-3-yl]-3-methylbutan-1-one;2,2,2-trifluoro-1-[1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 161285548
8-(3,8,13-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-4-[5-[6-[8-[8-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]pyrido[4,3-b]indol-8-yl]-[1]benzofuro[3,2-b]pyridine
CID 58099614
(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 71232115
1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 78042906
8-(3,8,13-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-4-[5-[8-[8-[8-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]-6,7-dihydropyrido[4,3-b]indol-5-yl]dibenzofuran-4-yl]pyrido[3,2-b]indol-8-yl]-[1]benzofuro[3,2-b]pyridine
CID 87766699
3-[8-[6,9-Bis(5-pyridin-2-ylfuran-2-yl)carbazol-3-yl]dibenzofuran-2-yl]-6,9-bis(5-pyridin-2-ylfuran-2-yl)carbazole
CID 117932267
(2S)-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 124029473
8-[3-([1]Benzofuro[3,2-b]pyridin-8-yl)-6-[3-([1]benzofuro[3,2-b]pyridin-8-yl)-5-[3-[9-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 134350106
2-[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-N-[4-[2-[4-[[2-[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidin-2-yl]acetyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]acetamide
CID 140226701

Frequently Asked Questions

What is the IUPAC name of (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?
The IUPAC name of (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) (CID 158747866) is (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate).
What is the SMILES notation for (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?
The canonical SMILES for (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.C[n+]1cccc(C(=O)OCn2ccc3ccccc32)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1.
What is the InChIKey of (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?
The InChIKey is ICSPNXVRROHCFA-UHFFFAOYSA-O. The full InChI is InChI=1S/3C25H23N2O5.C24H20N2O3.3C18H17N2O4.C16H15N2O2/c3*1-26-12-6-9-19(15-26)24(28)32-17-27-22-11-10-21(31-16-18-7-4-3-5-8-18)13-20(22)14-23(27)25(29)30-2;1-26-11-5-6-17(15-26)12-23(27)29-16-21-14-20-13-19(9-10-22(20)25-21)24(28)18-7-3-2-4-8-18;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;1-17-9-4-6-14(11-17)16(19)20-12-18-10-8-13-5-2-3-7-15(13)18/h3*3-15H,16-17H2,1-2H3;2-11,13-15H,12,16H2,1H3;3*3-11H,12H2,1-2H3;2-11H,12H2,1H3/q3*+1;;4*+1/p+1.
What are the key properties of (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate)?
(5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) has a molecular weight of 2923.19 g/mol, XLogP of 22.93, 42 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate);tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate) is sourced from PubChem (CID 158747866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).