ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate

C28H31N2O2+ — CID 142050118

IUPACethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate
SMILESCCOC(=O)c1ccc2c3c(ccc2c1)[N+](C)=C(C=Cc1ccc(N(C)C)cc1)C3(C)C
InChIInChI=1S/C28H31N2O2/c1-7-32-27(31)21-11-15-23-20(18-21)12-16-24-26(23)28(2,3)25(30(24)6)17-10-19-8-13-22(14-9-19)29(4)5/h8-18H,7H2,1-6H3/q+1
InChIKeyUGKILBONFURJAW-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.80
Rot. Bonds5

About ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate

ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate (PubChem CID 142050118) has the molecular formula C28H31N2O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate
PubChem CID142050118
Molecular FormulaC28H31N2O2+
Molecular Weight427.57 g/mol
Exact Mass427.24
IUPAC Nameethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate
SMILESCCOC(=O)c1ccc2c3c(ccc2c1)[N+](C)=C(C=Cc1ccc(N(C)C)cc1)C3(C)C
InChIInChI=1S/C28H31N2O2/c1-7-32-27(31)21-11-15-23-20(18-21)12-16-24-26(23)28(2,3)25(30(24)6)17-10-19-8-13-22(14-9-19)29(4)5/h8-18H,7H2,1-6H3/q+1
InChIKeyUGKILBONFURJAW-UHFFFAOYSA-N
XLogP5.80
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-(1,1,3-trimethyl-7-methylsulfonylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline
CID 142050164
4-[2-[7-[dimethyl(nitro)-λ4-sulfanyl]-1,1,3-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;ethane
CID 142050171
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]ethenyl]-N,N-dimethylaniline
CID 59022261
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
CID 102311285
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate (CID 142050118) is ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate is CCOC(=O)c1ccc2c3c(ccc2c1)[N+](C)=C(C=Cc1ccc(N(C)C)cc1)C3(C)C.
What is the InChIKey of ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate?
The InChIKey is UGKILBONFURJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O2/c1-7-32-27(31)21-11-15-23-20(18-21)12-16-24-26(23)28(2,3)25(30(24)6)17-10-19-8-13-22(14-9-19)29(4)5/h8-18H,7H2,1-6H3/q+1.
What are the key properties of ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate?
ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium-7-carboxylate is sourced from PubChem (CID 142050118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).