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

C33H39IN2O5 — CID 11082911

IUPACmethyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C33H39N2O5.HI/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;1H/q+1;/p-1
InChIKeyQSHWOGALMHCINV-UHFFFAOYSA-M
MW670.59 g/mol
LogP3.42
Rot. Bonds15

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

methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide (PubChem CID 11082911) has the molecular formula C33H39IN2O5 and a molecular weight of 670.59 g/mol. Its IUPAC name is methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide.

Molecular Properties

Compound Namemethyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide
PubChem CID11082911
Molecular FormulaC33H39IN2O5
Molecular Weight670.59 g/mol
Exact Mass670.19
IUPAC Namemethyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C33H39N2O5.HI/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;1H/q+1;/p-1
InChIKeyQSHWOGALMHCINV-UHFFFAOYSA-M
XLogP3.42
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide (CID 11082911) is methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide.
What is the SMILES notation for methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The canonical SMILES for methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The InChIKey is QSHWOGALMHCINV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H39N2O5.HI/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;1H/q+1;/p-1.
What are the key properties of methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide?
methyl 1-[9-(1-methylpyridin-1-ium-3-carbonyl)oxynonyl]-5-phenylmethoxyindole-2-carboxylate iodide has a molecular weight of 670.59 g/mol, XLogP of 3.42, 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 iodide is sourced from PubChem (CID 11082911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).