methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide

C30H33IN2O5 — CID 11114836

IUPACmethyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C30H33N2O5.HI/c1-31-16-10-13-24(21-31)29(33)36-18-9-4-3-8-17-32-27-15-14-26(37-22-23-11-6-5-7-12-23)19-25(27)20-28(32)30(34)35-2;/h5-7,10-16,19-21H,3-4,8-9,17-18,22H2,1-2H3;1H/q+1;/p-1
InChIKeyVBWPGXUFFXZTKG-UHFFFAOYSA-M
MW628.51 g/mol
LogP2.25
Rot. Bonds12

About methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide

methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide (PubChem CID 11114836) has the molecular formula C30H33IN2O5 and a molecular weight of 628.51 g/mol. Its IUPAC name is methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide.

Molecular Properties

Compound Namemethyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide
PubChem CID11114836
Molecular FormulaC30H33IN2O5
Molecular Weight628.51 g/mol
Exact Mass628.14
IUPAC Namemethyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C30H33N2O5.HI/c1-31-16-10-13-24(21-31)29(33)36-18-9-4-3-8-17-32-27-15-14-26(37-22-23-11-6-5-7-12-23)19-25(27)20-28(32)30(34)35-2;/h5-7,10-16,19-21H,3-4,8-9,17-18,22H2,1-2H3;1H/q+1;/p-1
InChIKeyVBWPGXUFFXZTKG-UHFFFAOYSA-M
XLogP2.25
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.51
LogP ≤ 52.25
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-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The IUPAC name of methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide (CID 11114836) is methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide.
What is the SMILES notation for methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The canonical SMILES for methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The InChIKey is VBWPGXUFFXZTKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N2O5.HI/c1-31-16-10-13-24(21-31)29(33)36-18-9-4-3-8-17-32-27-15-14-26(37-22-23-11-6-5-7-12-23)19-25(27)20-28(32)30(34)35-2;/h5-7,10-16,19-21H,3-4,8-9,17-18,22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide?
methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide has a molecular weight of 628.51 g/mol, XLogP of 2.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate iodide is sourced from PubChem (CID 11114836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).