methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate

C39H35N2O4+ — CID 20722754

IUPACmethyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C39H35N2O4/c1-40-24-12-14-29(28-40)37(42)21-13-25-41-35-23-22-34(26-30(35)27-36(41)38(43)44-2)45-39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33/h3-12,14-20,22-24,26-28H,13,21,25H2,1-2H3/q+1
InChIKeySPWQZQQKKLZETL-UHFFFAOYSA-N
MW595.72 g/mol
LogP7.29
Rot. Bonds11

About methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate

methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate (PubChem CID 20722754) has the molecular formula C39H35N2O4+ and a molecular weight of 595.72 g/mol. Its IUPAC name is methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate
PubChem CID20722754
Molecular FormulaC39H35N2O4+
Molecular Weight595.72 g/mol
Exact Mass595.26
IUPAC Namemethyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C39H35N2O4/c1-40-24-12-14-29(28-40)37(42)21-13-25-41-35-23-22-34(26-30(35)27-36(41)38(43)44-2)45-39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33/h3-12,14-20,22-24,26-28H,13,21,25H2,1-2H3/q+1
InChIKeySPWQZQQKKLZETL-UHFFFAOYSA-N
XLogP7.29
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methoxy-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl}ethyl)morpholine
CID 24768501
4-{2-[5-(benzyloxy)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]ethyl}morpholine
CID 24768502
6-Propoxy-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester
CID 131889

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate?
The IUPAC name of methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate (CID 20722754) is methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate is COC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCC(=O)c1ccc[n+](C)c1.
What is the InChIKey of methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate?
The InChIKey is SPWQZQQKKLZETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N2O4/c1-40-24-12-14-29(28-40)37(42)21-13-25-41-35-23-22-34(26-30(35)27-36(41)38(43)44-2)45-39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33/h3-12,14-20,22-24,26-28H,13,21,25H2,1-2H3/q+1.
What are the key properties of methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate?
methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate has a molecular weight of 595.72 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(1-methylpyridin-1-ium-3-yl)-4-oxobutyl]-5-trityloxyindole-2-carboxylate is sourced from PubChem (CID 20722754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).