methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate

C40H39N2O5+ — CID 157137804

IUPACmethane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate
SMILESC.COC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C39H35N2O5.CH4/c1-40-23-12-14-29(28-40)37(42)45-25-13-24-41-35-22-21-34(26-30(35)27-36(41)38(43)44-2)46-39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33;/h3-12,14-23,26-28H,13,24-25H2,1-2H3;1H4/q+1;
InChIKeyGONNGVAZDTZFMB-UHFFFAOYSA-N
MW627.76 g/mol
LogP7.51
Rot. Bonds11

About methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate

methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate (PubChem CID 157137804) has the molecular formula C40H39N2O5+ and a molecular weight of 627.76 g/mol. Its IUPAC name is methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate.

Molecular Properties

Compound Namemethane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate
PubChem CID157137804
Molecular FormulaC40H39N2O5+
Molecular Weight627.76 g/mol
Exact Mass627.29
IUPAC Namemethane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate
SMILESC.COC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C39H35N2O5.CH4/c1-40-23-12-14-29(28-40)37(42)45-25-13-24-41-35-22-21-34(26-30(35)27-36(41)38(43)44-2)46-39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33;/h3-12,14-23,26-28H,13,24-25H2,1-2H3;1H4/q+1;
InChIKeyGONNGVAZDTZFMB-UHFFFAOYSA-N
XLogP7.51
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 57.51
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate?
The IUPAC name of methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate (CID 157137804) is methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate.
What is the SMILES notation for methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate?
The canonical SMILES for methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate is C.COC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate?
The InChIKey is GONNGVAZDTZFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N2O5.CH4/c1-40-23-12-14-29(28-40)37(42)45-25-13-24-41-35-22-21-34(26-30(35)27-36(41)38(43)44-2)46-39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33;/h3-12,14-23,26-28H,13,24-25H2,1-2H3;1H4/q+1;.
What are the key properties of methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate?
methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate has a molecular weight of 627.76 g/mol, XLogP of 7.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-[3-(1-methylpyridin-1-ium-3-carbonyl)oxypropyl]-5-trityloxyindole-2-carboxylate is sourced from PubChem (CID 157137804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).