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

C30H33N2O5+ — CID 11114837

IUPACmethyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C30H33N2O5/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/q+1
InChIKeyAPBMYRYVHMGUGP-UHFFFAOYSA-N
MW501.60 g/mol
LogP5.25
Rot. Bonds12

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

methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 11114837) has the molecular formula C30H33N2O5+ and a molecular weight of 501.60 g/mol. Its IUPAC name is methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID11114837
Molecular FormulaC30H33N2O5+
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Namemethyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C30H33N2O5/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/q+1
InChIKeyAPBMYRYVHMGUGP-UHFFFAOYSA-N
XLogP5.25
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.25
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-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate (CID 11114837) is methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate is COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is APBMYRYVHMGUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O5/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/q+1.
What are the key properties of methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate?
methyl 1-[6-(1-methylpyridin-1-ium-3-carbonyl)oxyhexyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 5.25, 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 is sourced from PubChem (CID 11114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).