methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate

C25H23N2O5+ — CID 18345330

IUPACmethyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C25H23N2O5/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/h3-15H,16-17H2,1-2H3/q+1
InChIKeyMUJOECRQBIPNEU-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.65
Rot. Bonds7

About methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate

methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 18345330) has the molecular formula C25H23N2O5+ and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID18345330
Molecular FormulaC25H23N2O5+
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Namemethyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C25H23N2O5/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/h3-15H,16-17H2,1-2H3/q+1
InChIKeyMUJOECRQBIPNEU-UHFFFAOYSA-N
XLogP3.65
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71711120
5-fluoro-PB-22
CID 72710774
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
PD-0333941
CID 10134976
Bis(1H-2-indolyl)methanone deriv. 49
CID 5330545
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate (CID 18345330) is methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1COC(=O)c1ccc[n+](C)c1.
What is the InChIKey of methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is MUJOECRQBIPNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O5/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/h3-15H,16-17H2,1-2H3/q+1.
What are the key properties of methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate?
methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 18345330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).