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

C26H24NO2+ — CID 59601850

IUPAC3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
SMILESC=CCC1(C)C(/C=C/c2cccc(C(=O)O)c2)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C26H23NO2/c1-4-16-26(2)23(15-12-18-8-7-10-20(17-18)25(28)29)27(3)22-14-13-19-9-5-6-11-21(19)24(22)26/h4-15,17H,1,16H2,2-3H3/p+1/b15-12+
InChIKeyNIZPWDRITMRTJV-NTCAYCPXSA-O
MW382.48 g/mol
LogP5.81
Rot. Bonds5

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

3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid (PubChem CID 59601850) has the molecular formula C26H24NO2+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
PubChem CID59601850
Molecular FormulaC26H24NO2+
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Name3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
SMILESC=CCC1(C)C(/C=C/c2cccc(C(=O)O)c2)=[N+](C)c2ccc3ccccc3c21
InChIInChI=1S/C26H23NO2/c1-4-16-26(2)23(15-12-18-8-7-10-20(17-18)25(28)29)27(3)22-14-13-19-9-5-6-11-21(19)24(22)26/h4-15,17H,1,16H2,2-3H3/p+1/b15-12+
InChIKeyNIZPWDRITMRTJV-NTCAYCPXSA-O
XLogP5.81
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.81
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'}

Analyze 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]phenol
CID 59601852
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium
CID 59601826
1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium
CID 59010175
1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
CID 59595481
1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437754
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
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
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
N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59010206

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid (CID 59601850) is 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid is C=CCC1(C)C(/C=C/c2cccc(C(=O)O)c2)=[N+](C)c2ccc3ccccc3c21.
What is the InChIKey of 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
The InChIKey is NIZPWDRITMRTJV-NTCAYCPXSA-O. The full InChI is InChI=1S/C26H23NO2/c1-4-16-26(2)23(15-12-18-8-7-10-20(17-18)25(28)29)27(3)22-14-13-19-9-5-6-11-21(19)24(22)26/h4-15,17H,1,16H2,2-3H3/p+1/b15-12+.
What are the key properties of 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid has a molecular weight of 382.48 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 59601850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).