methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate

C33H39N2O5+ — CID 11082912

IUPACmethyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C33H39N2O5/c1-34-19-13-16-27(24-34)32(36)39-21-12-7-5-3-4-6-11-20-35-30-18-17-29(40-25-26-14-9-8-10-15-26)22-28(30)23-31(35)33(37)38-2/h8-10,13-19,22-24H,3-7,11-12,20-21,25H2,1-2H3/q+1
InChIKeyRHMANPUOZGPQIB-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.42
Rot. Bonds15

About methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate

methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 11082912) has the molecular formula C33H39N2O5+ and a molecular weight of 543.68 g/mol. Its IUPAC name is methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID11082912
Molecular FormulaC33H39N2O5+
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Namemethyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C33H39N2O5/c1-34-19-13-16-27(24-34)32(36)39-21-12-7-5-3-4-6-11-20-35-30-18-17-29(40-25-26-14-9-8-10-15-26)22-28(30)23-31(35)33(37)38-2/h8-10,13-19,22-24H,3-7,11-12,20-21,25H2,1-2H3/q+1
InChIKeyRHMANPUOZGPQIB-UHFFFAOYSA-N
XLogP6.42
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.42
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate (CID 11082912) is methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is RHMANPUOZGPQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N2O5/c1-34-19-13-16-27(24-34)32(36)39-21-12-7-5-3-4-6-11-20-35-30-18-17-29(40-25-26-14-9-8-10-15-26)22-28(30)23-31(35)33(37)38-2/h8-10,13-19,22-24H,3-7,11-12,20-21,25H2,1-2H3/q+1.
What are the key properties of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate?
methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 543.68 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 11082912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).