2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol

C25H24NO+ — CID 59601852

IUPAC2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol
SMILESC=CCC1(C)C(/C=C/c2ccccc2O)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C25H23NO/c1-4-17-25(2)23(16-14-19-10-6-8-12-22(19)27)26(3)21-15-13-18-9-5-7-11-20(18)24(21)25/h4-16H,1,17H2,2-3H3/p+1
InChIKeyLJVDLAXLOMTHRZ-UHFFFAOYSA-O
MW354.47 g/mol
LogP5.82
Rot. Bonds4

About 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol

2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol (PubChem CID 59601852) has the molecular formula C25H24NO+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol
PubChem CID59601852
Molecular FormulaC25H24NO+
Molecular Weight354.47 g/mol
Exact Mass354.19
IUPAC Name2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol
SMILESC=CCC1(C)C(/C=C/c2ccccc2O)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C25H23NO/c1-4-17-25(2)23(16-14-19-10-6-8-12-22(19)27)26(3)21-15-13-18-9-5-7-11-20(18)24(21)25/h4-16H,1,17H2,2-3H3/p+1
InChIKeyLJVDLAXLOMTHRZ-UHFFFAOYSA-O
XLogP5.82
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437754
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601
1-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 91475183
2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 72531130
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium
CID 25261314
5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium
CID 59601826
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 91506104
2-[5-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indole
CID 76593859

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol?
The IUPAC name of 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol (CID 59601852) is 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol is C=CCC1(C)C(/C=C/c2ccccc2O)=[N+](C)c2ccc3ccccc3c21.
What is the InChIKey of 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol?
The InChIKey is LJVDLAXLOMTHRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23NO/c1-4-17-25(2)23(16-14-19-10-6-8-12-22(19)27)26(3)21-15-13-18-9-5-7-11-20(18)24(21)25/h4-16H,1,17H2,2-3H3/p+1.
What are the key properties of 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol?
2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol has a molecular weight of 354.47 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 59601852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).