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

C32H37N2O5+ — CID 70702037

IUPACmethyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)Cc1ccc[n+](C)c1
InChIInChI=1S/C32H37N2O5/c1-33-17-11-14-26(23-33)20-31(35)38-19-10-5-3-4-9-18-34-29-16-15-28(39-24-25-12-7-6-8-13-25)21-27(29)22-30(34)32(36)37-2/h6-8,11-17,21-23H,3-5,9-10,18-20,24H2,1-2H3/q+1
InChIKeyXQIQVUZCEKJPNU-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.57
Rot. Bonds14

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

methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 70702037) has the molecular formula C32H37N2O5+ and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID70702037
Molecular FormulaC32H37N2O5+
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Namemethyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)Cc1ccc[n+](C)c1
InChIInChI=1S/C32H37N2O5/c1-33-17-11-14-26(23-33)20-31(35)38-19-10-5-3-4-9-18-34-29-16-15-28(39-24-25-12-7-6-8-13-25)21-27(29)22-30(34)32(36)37-2/h6-8,11-17,21-23H,3-5,9-10,18-20,24H2,1-2H3/q+1
InChIKeyXQIQVUZCEKJPNU-UHFFFAOYSA-N
XLogP5.57
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.57
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-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate (CID 70702037) is methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)Cc1ccc[n+](C)c1.
What is the InChIKey of methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is XQIQVUZCEKJPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2O5/c1-33-17-11-14-26(23-33)20-31(35)38-19-10-5-3-4-9-18-34-29-16-15-28(39-24-25-12-7-6-8-13-25)21-27(29)22-30(34)32(36)37-2/h6-8,11-17,21-23H,3-5,9-10,18-20,24H2,1-2H3/q+1.
What are the key properties of methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate?
methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[2-(1-methylpyridin-1-ium-3-yl)acetyl]oxyheptyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 70702037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).