5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium

C21H21BrN+ — CID 59601826

IUPAC5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium
SMILESC=CCC1(C)C(/C=C/c2ccccc2)=[N+](C)c2ccc(Br)cc21
InChIInChI=1S/C21H21BrN/c1-4-14-21(2)18-15-17(22)11-12-19(18)23(3)20(21)13-10-16-8-6-5-7-9-16/h4-13,15H,1,14H2,2-3H3/q+1/b13-10+
InChIKeyKQZGSGDIBQCUKB-JLHYYAGUSA-N
MW367.31 g/mol
LogP5.72
Rot. Bonds4

About 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium

5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium (PubChem CID 59601826) has the molecular formula C21H21BrN+ and a molecular weight of 367.31 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium
PubChem CID59601826
Molecular FormulaC21H21BrN+
Molecular Weight367.31 g/mol
Exact Mass366.09
IUPAC Name5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium
SMILESC=CCC1(C)C(/C=C/c2ccccc2)=[N+](C)c2ccc(Br)cc21
InChIInChI=1S/C21H21BrN/c1-4-14-21(2)18-15-17(22)11-12-19(18)23(3)20(21)13-10-16-8-6-5-7-9-16/h4-13,15H,1,14H2,2-3H3/q+1/b13-10+
InChIKeyKQZGSGDIBQCUKB-JLHYYAGUSA-N
XLogP5.72
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 59601850
1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium
CID 89076274
1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
CID 76746237
1,3-dibromo-5-(2-phenylethenyl)benzene
CID 74389715
5-bromo-1,2,3,3-tetramethylindol-1-ium iodide
CID 15476030
6,12-dimethyl-6,12-bis(prop-2-enyl)indeno[1,2-b]fluorene
CID 155763593
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
(3-methyl-2-phenyl-3-prop-2-enylcyclopropen-1-yl)benzene
CID 12584652
N-ethyl-4-[(E)-2-[5-fluoro-1,3-dimethyl-3-(thiophen-2-ylmethyl)indol-1-ium-2-yl]ethenyl]-N-methylaniline
CID 59010192
1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium
CID 90818111

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium?
The IUPAC name of 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium (CID 59601826) is 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium.
What is the SMILES notation for 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium?
The canonical SMILES for 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium is C=CCC1(C)C(/C=C/c2ccccc2)=[N+](C)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium?
The InChIKey is KQZGSGDIBQCUKB-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21BrN/c1-4-14-21(2)18-15-17(22)11-12-19(18)23(3)20(21)13-10-16-8-6-5-7-9-16/h4-13,15H,1,14H2,2-3H3/q+1/b13-10+.
What are the key properties of 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium?
5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium has a molecular weight of 367.31 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium is sourced from PubChem (CID 59601826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).