bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate

C137H168N12O21+6 — CID 158058693

IUPACbis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
SMILESC.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1
InChIInChI=1S/C25H23N2O5.3C22H25N2O4.2C20H23N2O2.6CH4/c1-26-12-6-9-19(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;3*1-24(2,3)18-11-9-16(10-12-18)13-21(25)28-15-23-19-8-6-5-7-17(19)14-20(23)22(26)27-4;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;;;;;;/h3-15H,16-17H2,1-2H3;3*5-12,14H,13,15H2,1-4H3;2*4-13H,14-15H2,1-3H3;6*1H4/q6*+1;;;;;;
InChIKeyOBNCZIVEPSRBEN-UHFFFAOYSA-N
MW2318.91 g/mol
LogP24.73
Rot. Bonds35

About bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate

bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 158058693) has the molecular formula C137H168N12O21+6 and a molecular weight of 2318.91 g/mol. Its IUPAC name is bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);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);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID158058693
Molecular FormulaC137H168N12O21+6
Molecular Weight2318.91 g/mol
Exact Mass2317.24
IUPAC Namebis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
SMILESC.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3ccccc32)cc1
InChIInChI=1S/C25H23N2O5.3C22H25N2O4.2C20H23N2O2.6CH4/c1-26-12-6-9-19(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;3*1-24(2,3)18-11-9-16(10-12-18)13-21(25)28-15-23-19-8-6-5-7-17(19)14-20(23)22(26)27-4;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;;;;;;/h3-15H,16-17H2,1-2H3;3*5-12,14H,13,15H2,1-4H3;2*4-13H,14-15H2,1-3H3;6*1H4/q6*+1;;;;;;
InChIKeyOBNCZIVEPSRBEN-UHFFFAOYSA-N
XLogP24.73
TPSA305.69 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002318.91
LogP ≤ 524.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);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);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate (CID 158058693) is bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);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);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);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);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate is C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1.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);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is OBNCZIVEPSRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O5.3C22H25N2O4.2C20H23N2O2.6CH4/c1-26-12-6-9-19(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;3*1-24(2,3)18-11-9-16(10-12-18)13-21(25)28-15-23-19-8-6-5-7-17(19)14-20(23)22(26)27-4;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;;;;;;/h3-15H,16-17H2,1-2H3;3*5-12,14H,13,15H2,1-4H3;2*4-13H,14-15H2,1-3H3;6*1H4/q6*+1;;;;;;.
What are the key properties of bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate?
bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 2318.91 g/mol, XLogP of 24.73, 35 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[2-(indol-1-ylmethoxy)-2-oxoethyl]phenyl]-trimethylazanium);methane;tris([4-[2-[(2-methoxycarbonylindol-1-yl)methoxy]-2-oxoethyl]phenyl]-trimethylazanium);methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 158058693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).