5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium

C137H152N12O14+6 — CID 157453834

IUPAC5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium
SMILESC.C.C.C.C.C.CCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1.COC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.c1ccc(Oc2ccc3[nH]c(C[n+]4ccccc4)cc3c2)cc1
InChIInChI=1S/C27H29N2O3.2C23H21N2O3.C20H19N2O4.C20H17N2O.C18H21N2.6CH4/c1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;2*1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2;1-3-7-18(8-4-1)23-19-9-10-20-16(14-19)13-17(21-20)15-22-11-5-2-6-12-22;1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20;;;;;;/h4-16,18H,17,19-20H2,1-3H3;2*2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;1-14,21H,15H2;4-6,8-13,19H,2-3,7,14H2,1H3;6*1H4/q6*+1;;;;;;/b;;;10-9+;;;;;;;;
InChIKeyKQBTUXYBTCVBLU-VNAKJTNQSA-N
MW2190.79 g/mol
LogP27.13
Rot. Bonds34

About 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium

5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium (PubChem CID 157453834) has the molecular formula C137H152N12O14+6 and a molecular weight of 2190.79 g/mol. Its IUPAC name is 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium.

Molecular Properties

Compound Name5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium
PubChem CID157453834
Molecular FormulaC137H152N12O14+6
Molecular Weight2190.79 g/mol
Exact Mass2189.15
IUPAC Name5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium
SMILESC.C.C.C.C.C.CCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1.COC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.c1ccc(Oc2ccc3[nH]c(C[n+]4ccccc4)cc3c2)cc1
InChIInChI=1S/C27H29N2O3.2C23H21N2O3.C20H19N2O4.C20H17N2O.C18H21N2.6CH4/c1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;2*1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2;1-3-7-18(8-4-1)23-19-9-10-20-16(14-19)13-17(21-20)15-22-11-5-2-6-12-22;1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20;;;;;;/h4-16,18H,17,19-20H2,1-3H3;2*2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;1-14,21H,15H2;4-6,8-13,19H,2-3,7,14H2,1H3;6*1H4/q6*+1;;;;;;/b;;;10-9+;;;;;;;;
InChIKeyKQBTUXYBTCVBLU-VNAKJTNQSA-N
XLogP27.13
TPSA239.12 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.79
LogP ≤ 527.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium?
The IUPAC name of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium (CID 157453834) is 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium.
What is the SMILES notation for 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium?
The canonical SMILES for 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium is C.C.C.C.C.C.CCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1.COC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.c1ccc(Oc2ccc3[nH]c(C[n+]4ccccc4)cc3c2)cc1.
What is the InChIKey of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium?
The InChIKey is KQBTUXYBTCVBLU-VNAKJTNQSA-N. The full InChI is InChI=1S/C27H29N2O3.2C23H21N2O3.C20H19N2O4.C20H17N2O.C18H21N2.6CH4/c1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;2*1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2;1-3-7-18(8-4-1)23-19-9-10-20-16(14-19)13-17(21-20)15-22-11-5-2-6-12-22;1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20;;;;;;/h4-16,18H,17,19-20H2,1-3H3;2*2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;1-14,21H,15H2;4-6,8-13,19H,2-3,7,14H2,1H3;6*1H4/q6*+1;;;;;;/b;;;10-9+;;;;;;;;.
What are the key properties of 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium?
5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium has a molecular weight of 2190.79 g/mol, XLogP of 27.13, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium is sourced from PubChem (CID 157453834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).