2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid

C24H22NO3+ — CID 88999310

IUPAC2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
SMILESC[N+]1=C(/C=C/c2ccc(O)c(C(=O)O)c2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C24H21NO3/c1-24(2)21(13-9-15-8-12-20(26)18(14-15)23(27)28)25(3)19-11-10-16-6-4-5-7-17(16)22(19)24/h4-14H,1-3H3,(H,27,28)/p+1
InChIKeyHCKQXWPJZSIEJK-UHFFFAOYSA-O
MW372.44 g/mol
LogP4.96
Rot. Bonds3

About 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid

2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid (PubChem CID 88999310) has the molecular formula C24H22NO3+ and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
PubChem CID88999310
Molecular FormulaC24H22NO3+
Molecular Weight372.44 g/mol
Exact Mass372.16
IUPAC Name2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
SMILESC[N+]1=C(/C=C/c2ccc(O)c(C(=O)O)c2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C24H21NO3/c1-24(2)21(13-9-15-8-12-20(26)18(14-15)23(27)28)25(3)19-11-10-16-6-4-5-7-17(16)22(19)24/h4-14H,1-3H3,(H,27,28)/p+1
InChIKeyHCKQXWPJZSIEJK-UHFFFAOYSA-O
XLogP4.96
TPSA60.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid (CID 88999310) is 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid is C[N+]1=C(/C=C/c2ccc(O)c(C(=O)O)c2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
The InChIKey is HCKQXWPJZSIEJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21NO3/c1-24(2)21(13-9-15-8-12-20(26)18(14-15)23(27)28)25(3)19-11-10-16-6-4-5-7-17(16)22(19)24/h4-14H,1-3H3,(H,27,28)/p+1.
What are the key properties of 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid?
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid has a molecular weight of 372.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 88999310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).