ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate

C24H31N2O2+ — CID 59035398

IUPACethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate
SMILESCCOC(=O)CCCCC[n+]1cc(-c2ccccc2)cc2c1N=C(C)C2(C)C
InChIInChI=1S/C24H31N2O2/c1-5-28-22(27)14-10-7-11-15-26-17-20(19-12-8-6-9-13-19)16-21-23(26)25-18(2)24(21,3)4/h6,8-9,12-13,16-17H,5,7,10-11,14-15H2,1-4H3/q+1
InChIKeyPCMWNVOPORDDLR-UHFFFAOYSA-N
MW379.52 g/mol
LogP5.15
Rot. Bonds8

About ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate

ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate (PubChem CID 59035398) has the molecular formula C24H31N2O2+ and a molecular weight of 379.52 g/mol. Its IUPAC name is ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate
PubChem CID59035398
Molecular FormulaC24H31N2O2+
Molecular Weight379.52 g/mol
Exact Mass379.24
IUPAC Nameethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate
SMILESCCOC(=O)CCCCC[n+]1cc(-c2ccccc2)cc2c1N=C(C)C2(C)C
InChIInChI=1S/C24H31N2O2/c1-5-28-22(27)14-10-7-11-15-26-17-20(19-12-8-6-9-13-19)16-21-23(26)25-18(2)24(21,3)4/h6,8-9,12-13,16-17H,5,7,10-11,14-15H2,1-4H3/q+1
InChIKeyPCMWNVOPORDDLR-UHFFFAOYSA-N
XLogP5.15
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
CID 11474967
4-[1-(4-ethoxy-4-oxobutyl)-5,5,7,8-tetramethyl-6-[(1E,3E)-4-(N-propan-2-ylanilino)buta-1,3-dienyl]-8H-quinolin-1-ium-3-yl]benzenesulfonic acid
CID 166490825
ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
CID 10712440
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 6-[(6-tert-butyl-4-phenyl-2-pyridinyl)oxy]hexanoate
CID 67743403
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate?
The IUPAC name of ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate (CID 59035398) is ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate?
The canonical SMILES for ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate is CCOC(=O)CCCCC[n+]1cc(-c2ccccc2)cc2c1N=C(C)C2(C)C.
What is the InChIKey of ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate?
The InChIKey is PCMWNVOPORDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O2/c1-5-28-22(27)14-10-7-11-15-26-17-20(19-12-8-6-9-13-19)16-21-23(26)25-18(2)24(21,3)4/h6,8-9,12-13,16-17H,5,7,10-11,14-15H2,1-4H3/q+1.
What are the key properties of ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate?
ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate has a molecular weight of 379.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3,3-trimethyl-5-phenylpyrrolo[2,3-b]pyridin-7-ium-7-yl)hexanoate is sourced from PubChem (CID 59035398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).