9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide

C120H108BrF3N14O7 — CID 159492571

IUPAC9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide
SMILESCOCCOc1ccc2c(c1)[nH]c1c(C)nccc12.Cc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12.Cc1nccc2c1[nH]c1cc(OCc3ccccc3)ccc12.Cc1nccc2c1[nH]c1cc(OCc3cccnc3)ccc12.Cc1nccc2c1[nH]c1cc(OCc3ccncc3)ccc12.[Br-]
InChIInChI=1S/C34H31N2O.C19H16N2O.2C18H15N3O.C16H15F3N2O.C15H16N2O2.BrH/c1-26-34-32(20-22-35(26)21-19-27-11-5-2-6-12-27)31-18-17-30(37-25-29-15-9-4-10-16-29)23-33(31)36(34)24-28-13-7-3-8-14-28;1-13-19-17(9-10-20-13)16-8-7-15(11-18(16)21-19)22-12-14-5-3-2-4-6-14;1-12-18-16(6-9-20-12)15-3-2-14(10-17(15)21-18)22-11-13-4-7-19-8-5-13;1-12-18-16(6-8-20-12)15-5-4-14(9-17(15)21-18)22-11-13-3-2-7-19-10-13;1-10-15-13(5-7-20-10)12-4-3-11(9-14(12)21-15)22-8-2-6-16(17,18)19;1-10-15-13(5-6-16-10)12-4-3-11(9-14(12)17-15)19-8-7-18-2;/h2-18,20,22-23H,19,21,24-25H2,1H3;2-11,21H,12H2,1H3;2*2-10,21H,11H2,1H3;3-5,7,9,21H,2,6,8H2,1H3;3-6,9,17H,7-8H2,1-2H3;1H/q+1;;;;;;/p-1
InChIKeyDCEWAKGHMWJAGI-UHFFFAOYSA-M
MW1995.17 g/mol
LogP24.66
Rot. Bonds25

About 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide

9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide (PubChem CID 159492571) has the molecular formula C120H108BrF3N14O7 and a molecular weight of 1995.17 g/mol. Its IUPAC name is 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide.

Molecular Properties

Compound Name9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide
PubChem CID159492571
Molecular FormulaC120H108BrF3N14O7
Molecular Weight1995.17 g/mol
Exact Mass1992.77
IUPAC Name9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide
SMILESCOCCOc1ccc2c(c1)[nH]c1c(C)nccc12.Cc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12.Cc1nccc2c1[nH]c1cc(OCc3ccccc3)ccc12.Cc1nccc2c1[nH]c1cc(OCc3cccnc3)ccc12.Cc1nccc2c1[nH]c1cc(OCc3ccncc3)ccc12.[Br-]
InChIInChI=1S/C34H31N2O.C19H16N2O.2C18H15N3O.C16H15F3N2O.C15H16N2O2.BrH/c1-26-34-32(20-22-35(26)21-19-27-11-5-2-6-12-27)31-18-17-30(37-25-29-15-9-4-10-16-29)23-33(31)36(34)24-28-13-7-3-8-14-28;1-13-19-17(9-10-20-13)16-8-7-15(11-18(16)21-19)22-12-14-5-3-2-4-6-14;1-12-18-16(6-9-20-12)15-3-2-14(10-17(15)21-18)22-11-13-4-7-19-8-5-13;1-12-18-16(6-8-20-12)15-5-4-14(9-17(15)21-18)22-11-13-3-2-7-19-10-13;1-10-15-13(5-7-20-10)12-4-3-11(9-14(12)21-15)22-8-2-6-16(17,18)19;1-10-15-13(5-6-16-10)12-4-3-11(9-14(12)17-15)19-8-7-18-2;/h2-18,20,22-23H,19,21,24-25H2,1H3;2-11,21H,12H2,1H3;2*2-10,21H,11H2,1H3;3-5,7,9,21H,2,6,8H2,1H3;3-6,9,17H,7-8H2,1-2H3;1H/q+1;;;;;;/p-1
InChIKeyDCEWAKGHMWJAGI-UHFFFAOYSA-M
XLogP24.66
TPSA242.60 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.17
LogP ≤ 524.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide with MolForge

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Related Compounds

1-Methyl-7-[4-(1-methylpyrido[3,4-b]indol-9-yl)butoxy]-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrochloride
CID 145952086
7-Methoxy-1-methyl-9-[4-[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-7-yl]oxybutyl]pyrido[3,4-b]indole;hydrochloride
CID 145954148
1-Methyl-9-(3-phenylpropyl)-7-(4-pyrido[3,4-b]indol-9-ylbutoxy)pyrido[3,4-b]indole;hydrochloride
CID 145960233
1-Methyl-9-(3-phenylpropyl)-7-[4-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)butoxy]pyrido[3,4-b]indole;hydrochloride
CID 145972692
7-[4-[1-(4-Methoxyphenyl)pyrido[3,4-b]indol-9-yl]butoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrochloride
CID 145972706
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 136238805
7-methoxy-2-[6-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)hexyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 127046151
7-methoxy-2-[8-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)octyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 127046153
7-methoxy-2-[[4-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 127046155
7-methoxy-2-[4-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)butyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 127046332
5,10,15-tripyridin-4-yl-20-[4-[[1-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 136238800
7-methoxy-2-[5-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)pentyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium dibromide
CID 127046504

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide?
The IUPAC name of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide (CID 159492571) is 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide.
What is the SMILES notation for 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide?
The canonical SMILES for 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide is COCCOc1ccc2c(c1)[nH]c1c(C)nccc12.Cc1c2c(cc[n+]1CCc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12.Cc1nccc2c1[nH]c1cc(OCc3ccccc3)ccc12.Cc1nccc2c1[nH]c1cc(OCc3cccnc3)ccc12.Cc1nccc2c1[nH]c1cc(OCc3ccncc3)ccc12.[Br-].
What is the InChIKey of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide?
The InChIKey is DCEWAKGHMWJAGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31N2O.C19H16N2O.2C18H15N3O.C16H15F3N2O.C15H16N2O2.BrH/c1-26-34-32(20-22-35(26)21-19-27-11-5-2-6-12-27)31-18-17-30(37-25-29-15-9-4-10-16-29)23-33(31)36(34)24-28-13-7-3-8-14-28;1-13-19-17(9-10-20-13)16-8-7-15(11-18(16)21-19)22-12-14-5-3-2-4-6-14;1-12-18-16(6-9-20-12)15-3-2-14(10-17(15)21-18)22-11-13-4-7-19-8-5-13;1-12-18-16(6-8-20-12)15-5-4-14(9-17(15)21-18)22-11-13-3-2-7-19-10-13;1-10-15-13(5-7-20-10)12-4-3-11(9-14(12)21-15)22-8-2-6-16(17,18)19;1-10-15-13(5-6-16-10)12-4-3-11(9-14(12)17-15)19-8-7-18-2;/h2-18,20,22-23H,19,21,24-25H2,1H3;2-11,21H,12H2,1H3;2*2-10,21H,11H2,1H3;3-5,7,9,21H,2,6,8H2,1H3;3-6,9,17H,7-8H2,1-2H3;1H/q+1;;;;;;/p-1.
What are the key properties of 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide?
9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide has a molecular weight of 1995.17 g/mol, XLogP of 24.66, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium;7-(2-methoxyethoxy)-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-7-phenylmethoxy-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-3-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(pyridin-4-ylmethoxy)-9H-pyrido[3,4-b]indole;1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole;bromide is sourced from PubChem (CID 159492571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).