bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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)

C169H166N16O31+8 — CID 157294479

IUPACbis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1
InChIInChI=1S/3C25H23N2O5.2C20H23N2O2.3C18H17N2O4/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;2*1-22(2,3)18-10-8-16(9-11-18)14-20(23)24-15-21-13-12-17-6-4-5-7-19(17)21;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/h3*3-15H,16-17H2,1-2H3;2*4-13H,14-15H2,1-3H3;3*3-11H,12H2,1-2H3/q8*+1
InChIKeyBBEMTKXVVRVULX-UHFFFAOYSA-N
MW2917.27 g/mol
LogP24.30
Rot. Bonds43

About bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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)

bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 157294479) has the molecular formula C169H166N16O31+8 and a molecular weight of 2917.27 g/mol. Its IUPAC name is bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 Namebis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 CID157294479
Molecular FormulaC169H166N16O31+8
Molecular Weight2917.27 g/mol
Exact Mass2915.19
IUPAC Namebis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1
InChIInChI=1S/3C25H23N2O5.2C20H23N2O2.3C18H17N2O4/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;2*1-22(2,3)18-10-8-16(9-11-18)14-20(23)24-15-21-13-12-17-6-4-5-7-19(17)21;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/h3*3-15H,16-17H2,1-2H3;2*4-13H,14-15H2,1-3H3;3*3-11H,12H2,1-2H3/q8*+1
InChIKeyBBEMTKXVVRVULX-UHFFFAOYSA-N
XLogP24.30
TPSA458.61 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds43
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002917.27
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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

Methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide
CID 10233140
Methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide
CID 11082911
Methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide
CID 11114836
3-[7-(5-Benzyloxy-2-methoxycarbonyl-indol-1-yl)-heptyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 9871173
3-[9-(5-Benzyloxy-2-methoxycarbonyl-indol-1-yl)-nonyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 11082912
3-[6-(5-Benzyloxy-2-methoxycarbonyl-indol-1-yl)-hexyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 11114837
Methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate
CID 9849885
Methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
CID 18345328
Methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
CID 18345330
Methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate
CID 20722753
Methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate
CID 20722754
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

Frequently Asked Questions

What is the IUPAC name of bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 157294479) is bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1.
What is the InChIKey of bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 BBEMTKXVVRVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H23N2O5.2C20H23N2O2.3C18H17N2O4/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;2*1-22(2,3)18-10-8-16(9-11-18)14-20(23)24-15-21-13-12-17-6-4-5-7-19(17)21;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/h3*3-15H,16-17H2,1-2H3;2*4-13H,14-15H2,1-3H3;3*3-11H,12H2,1-2H3/q8*+1.
What are the key properties of bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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)?
bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 2917.27 g/mol, XLogP of 24.30, 43 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);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 157294479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).