methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate

C44H45N2O5+ — CID 18345328

IUPACmethyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C44H45N2O5/c1-45-28-18-19-34(33-45)42(47)50-30-17-6-4-3-5-16-29-46-40-27-26-39(31-35(40)32-41(46)43(48)49-2)51-44(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-15,18-28,31-33H,3-6,16-17,29-30H2,1-2H3/q+1
InChIKeyYJFQIUKGTRDZSE-UHFFFAOYSA-N
MW681.85 g/mol
LogP8.82
Rot. Bonds16

About methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate

methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate (PubChem CID 18345328) has the molecular formula C44H45N2O5+ and a molecular weight of 681.85 g/mol. Its IUPAC name is methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
PubChem CID18345328
Molecular FormulaC44H45N2O5+
Molecular Weight681.85 g/mol
Exact Mass681.33
IUPAC Namemethyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C44H45N2O5/c1-45-28-18-19-34(33-45)42(47)50-30-17-6-4-3-5-16-29-46-40-27-26-39(31-35(40)32-41(46)43(48)49-2)51-44(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-15,18-28,31-33H,3-6,16-17,29-30H2,1-2H3/q+1
InChIKeyYJFQIUKGTRDZSE-UHFFFAOYSA-N
XLogP8.82
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate with MolForge

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Related Compounds

Abecarnil
CID 65914
1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71711120
5-fluoro-PB-22
CID 72710774
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
pyridin-3-yl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetate
CID 10574865
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11597475
4-{2-[5-(benzyloxy)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]ethyl}morpholine
CID 24768502
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532

Frequently Asked Questions

What is the IUPAC name of methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
The IUPAC name of methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate (CID 18345328) is methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate is COC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
The InChIKey is YJFQIUKGTRDZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N2O5/c1-45-28-18-19-34(33-45)42(47)50-30-17-6-4-3-5-16-29-46-40-27-26-39(31-35(40)32-41(46)43(48)49-2)51-44(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-15,18-28,31-33H,3-6,16-17,29-30H2,1-2H3/q+1.
What are the key properties of methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate has a molecular weight of 681.85 g/mol, XLogP of 8.82, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate is sourced from PubChem (CID 18345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).