methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium

C158H187N10O19+5 — CID 158162364

IUPACmethyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCC[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[n+]1cccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/C34H43N2O3.C32H37N2O5.C31H35N2O5.C31H37N2O3.C30H35N2O3/c1-36(2,3)31-17-15-28(16-18-31)25-34(37)38-24-12-7-5-4-6-11-22-35-23-21-30-26-32(19-20-33(30)35)39-27-29-13-9-8-10-14-29;1-33-18-12-15-26(23-33)31(35)38-20-11-6-4-3-5-10-19-34-29-17-16-28(39-24-25-13-8-7-9-14-25)21-27(29)22-30(34)32(36)37-2;1-32-17-11-14-25(22-32)30(34)37-19-10-5-3-4-9-18-33-28-16-15-27(38-23-24-12-7-6-8-13-24)20-26(28)21-29(33)31(35)36-2;1-35-31(34)30-24-27-23-28(36-25-26-15-9-7-10-16-26)17-18-29(27)33(30)22-14-6-4-2-3-5-11-19-32-20-12-8-13-21-32;1-31-18-11-14-27(23-31)30(33)34-21-10-5-3-2-4-9-19-32-20-17-26-22-28(15-16-29(26)32)35-24-25-12-7-6-8-13-25/h8-10,13-21,23,26H,4-7,11-12,22,24-25,27H2,1-3H3;7-9,12-18,21-23H,3-6,10-11,19-20,24H2,1-2H3;6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3;7-10,12-13,15-18,20-21,23-24H,2-6,11,14,19,22,25H2,1H3;6-8,11-18,20,22-23H,2-5,9-10,19,21,24H2,1H3/q5*+1
InChIKeyWAJOHRUMXUSLSP-UHFFFAOYSA-N
MW2530.28 g/mol
LogP32.18
Rot. Bonds69

About methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium

methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium (PubChem CID 158162364) has the molecular formula C158H187N10O19+5 and a molecular weight of 2530.28 g/mol. Its IUPAC name is methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium.

Molecular Properties

Compound Namemethyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium
PubChem CID158162364
Molecular FormulaC158H187N10O19+5
Molecular Weight2530.28 g/mol
Exact Mass2528.39
IUPAC Namemethyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCC[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[n+]1cccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1
InChIInChI=1S/C34H43N2O3.C32H37N2O5.C31H35N2O5.C31H37N2O3.C30H35N2O3/c1-36(2,3)31-17-15-28(16-18-31)25-34(37)38-24-12-7-5-4-6-11-22-35-23-21-30-26-32(19-20-33(30)35)39-27-29-13-9-8-10-14-29;1-33-18-12-15-26(23-33)31(35)38-20-11-6-4-3-5-10-19-34-29-17-16-28(39-24-25-13-8-7-9-14-25)21-27(29)22-30(34)32(36)37-2;1-32-17-11-14-25(22-32)30(34)37-19-10-5-3-4-9-18-33-28-16-15-27(38-23-24-12-7-6-8-13-24)20-26(28)21-29(33)31(35)36-2;1-35-31(34)30-24-27-23-28(36-25-26-15-9-7-10-16-26)17-18-29(27)33(30)22-14-6-4-2-3-5-11-19-32-20-12-8-13-21-32;1-31-18-11-14-27(23-31)30(33)34-21-10-5-3-2-4-9-19-32-20-17-26-22-28(15-16-29(26)32)35-24-25-12-7-6-8-13-25/h8-10,13-21,23,26H,4-7,11-12,22,24-25,27H2,1-3H3;7-9,12-18,21-23H,3-6,10-11,19-20,24H2,1-2H3;6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3;7-10,12-13,15-18,20-21,23-24H,2-6,11,14,19,22,25H2,1H3;6-8,11-18,20,22-23H,2-5,9-10,19,21,24H2,1H3/q5*+1
InChIKeyWAJOHRUMXUSLSP-UHFFFAOYSA-N
XLogP32.18
TPSA270.42 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds69
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002530.28
LogP ≤ 532.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

Analyze methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide
CID 10233140
Methyl 1-[8-(1-methylpyridin-1-ium-4-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate iodide
CID 44342122
NAD Synthetase Inhibitor, 3
CID 70702037
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
4-[8-(5-Benzyloxy-2-methoxycarbonyl-indol-1-yl)-octyloxycarbonyl]-1-methyl-pyridinium; iodide
CID 44342123
Methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate
CID 9849885
Methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate
CID 9938583
Methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
CID 18345328

Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium?
The IUPAC name of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium (CID 158162364) is methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium.
What is the SMILES notation for methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium?
The canonical SMILES for methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCC[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.C[n+]1cccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.
What is the InChIKey of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium?
The InChIKey is WAJOHRUMXUSLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N2O3.C32H37N2O5.C31H35N2O5.C31H37N2O3.C30H35N2O3/c1-36(2,3)31-17-15-28(16-18-31)25-34(37)38-24-12-7-5-4-6-11-22-35-23-21-30-26-32(19-20-33(30)35)39-27-29-13-9-8-10-14-29;1-33-18-12-15-26(23-33)31(35)38-20-11-6-4-3-5-10-19-34-29-17-16-28(39-24-25-13-8-7-9-14-25)21-27(29)22-30(34)32(36)37-2;1-32-17-11-14-25(22-32)30(34)37-19-10-5-3-4-9-18-33-28-16-15-27(38-23-24-12-7-6-8-13-24)20-26(28)21-29(33)31(35)36-2;1-35-31(34)30-24-27-23-28(36-25-26-15-9-7-10-16-26)17-18-29(27)33(30)22-14-6-4-2-3-5-11-19-32-20-12-8-13-21-32;1-31-18-11-14-27(23-31)30(33)34-21-10-5-3-2-4-9-19-32-20-17-26-22-28(15-16-29(26)32)35-24-25-12-7-6-8-13-25/h8-10,13-21,23,26H,4-7,11-12,22,24-25,27H2,1-3H3;7-9,12-18,21-23H,3-6,10-11,19-20,24H2,1-2H3;6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3;7-10,12-13,15-18,20-21,23-24H,2-6,11,14,19,22,25H2,1H3;6-8,11-18,20,22-23H,2-5,9-10,19,21,24H2,1H3/q5*+1.
What are the key properties of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium?
methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium has a molecular weight of 2530.28 g/mol, XLogP of 32.18, 69 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carboxylate;methyl 5-phenylmethoxy-1-(9-pyridin-1-ium-1-ylnonyl)indole-2-carboxylate;8-(5-phenylmethoxyindol-1-yl)octyl 1-methylpyridin-1-ium-3-carboxylate;trimethyl-[4-[2-oxo-2-[8-(5-phenylmethoxyindol-1-yl)octoxy]ethyl]phenyl]azanium is sourced from PubChem (CID 158162364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).