methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide

C31H35IN2O5 — CID 10233140

IUPACmethyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C31H35N2O5.HI/c1-32-17-11-14-25(22-32)30(34)37-19-10-5-3-4-9-18-33-28-16-15-27(38-23-24-12-7-6-8-13-24)20-26(28)21-29(33)31(35)36-2;/h6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3;1H/q+1;/p-1
InChIKeyKKFUJDSVVBWNCK-UHFFFAOYSA-M
MW642.53 g/mol
LogP2.64
Rot. Bonds13

About methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide

methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide (PubChem CID 10233140) has the molecular formula C31H35IN2O5 and a molecular weight of 642.53 g/mol. Its IUPAC name is methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide.

Molecular Properties

Compound Namemethyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide
PubChem CID10233140
Molecular FormulaC31H35IN2O5
Molecular Weight642.53 g/mol
Exact Mass642.16
IUPAC Namemethyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C31H35N2O5.HI/c1-32-17-11-14-25(22-32)30(34)37-19-10-5-3-4-9-18-33-28-16-15-27(38-23-24-12-7-6-8-13-24)20-26(28)21-29(33)31(35)36-2;/h6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3;1H/q+1;/p-1
InChIKeyKKFUJDSVVBWNCK-UHFFFAOYSA-M
XLogP2.64
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.53
LogP ≤ 52.64
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-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The IUPAC name of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide (CID 10233140) is methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide.
What is the SMILES notation for methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The canonical SMILES for methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide?
The InChIKey is KKFUJDSVVBWNCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35N2O5.HI/c1-32-17-11-14-25(22-32)30(34)37-19-10-5-3-4-9-18-33-28-16-15-27(38-23-24-12-7-6-8-13-24)20-26(28)21-29(33)31(35)36-2;/h6-8,11-17,20-22H,3-5,9-10,18-19,23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide?
methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide has a molecular weight of 642.53 g/mol, XLogP of 2.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-(1-methylpyridin-1-ium-3-carbonyl)oxyheptyl]-5-phenylmethoxyindole-2-carboxylate iodide is sourced from PubChem (CID 10233140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).