1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid

C30H24NO2+ — CID 59595481

IUPAC1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C30H23NO2/c1-30(2)24-17-22(29(32)33)12-15-25(24)31(3)26(30)16-13-18-7-8-21-10-9-19-5-4-6-20-11-14-23(18)28(21)27(19)20/h4-17H,1-3H3/p+1/b16-13+
InChIKeyAKSSEMDPIJYLJU-DTQAZKPQSA-O
MW430.53 g/mol
LogP7.00
Rot. Bonds3

About 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid

1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid (PubChem CID 59595481) has the molecular formula C30H24NO2+ and a molecular weight of 430.53 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
PubChem CID59595481
Molecular FormulaC30H24NO2+
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C30H23NO2/c1-30(2)24-17-22(29(32)33)12-15-25(24)31(3)26(30)16-13-18-7-8-21-10-9-19-5-4-6-20-11-14-23(18)28(21)27(19)20/h4-17H,1-3H3/p+1/b16-13+
InChIKeyAKSSEMDPIJYLJU-DTQAZKPQSA-O
XLogP7.00
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(diethylamino)-2-hydroxyphenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid iodide
CID 156902463
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
4-(pyren-1-ylmethylideneamino)benzoic acid
CID 102429268
3-[(E)-2-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 59601850
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
CID 91869885
(E)-3-pyren-1-ylprop-2-enal
CID 102183724
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid (CID 59595481) is 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid is C[N+]1=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid?
The InChIKey is AKSSEMDPIJYLJU-DTQAZKPQSA-O. The full InChI is InChI=1S/C30H23NO2/c1-30(2)24-17-22(29(32)33)12-15-25(24)31(3)26(30)16-13-18-7-8-21-10-9-19-5-4-6-20-11-14-23(18)28(21)27(19)20/h4-17H,1-3H3/p+1/b16-13+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid?
1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid has a molecular weight of 430.53 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid is sourced from PubChem (CID 59595481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).