hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium

C19H22N2O3+2 — CID 102433703

IUPAChydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium
SMILESC[N+]1=C(CCc2cc([N+](=O)O)ccc2O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H21N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22/h4-7,9-10,12H,8,11H2,1-3H3,(H-,22,23,24)/q+1/p+1
InChIKeyOJESHUOKGIRGTL-UHFFFAOYSA-O
MW326.40 g/mol
LogP3.83
Rot. Bonds4

About hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium

hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium (PubChem CID 102433703) has the molecular formula C19H22N2O3+2 and a molecular weight of 326.40 g/mol. Its IUPAC name is hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium.

Molecular Properties

Compound Namehydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium
PubChem CID102433703
Molecular FormulaC19H22N2O3+2
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namehydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium
SMILESC[N+]1=C(CCc2cc([N+](=O)O)ccc2O)C(C)(C)c2ccccc21
InChIInChI=1S/C19H21N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22/h4-7,9-10,12H,8,11H2,1-3H3,(H-,22,23,24)/q+1/p+1
InChIKeyOJESHUOKGIRGTL-UHFFFAOYSA-O
XLogP3.83
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium 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

4-(1,3,3-trimethylindol-1-ium-2-yl)butanamide
CID 3477511
2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 24766796
2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
CID 10613301
2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 136669472
N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide
CID 59048789
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
CID 137267067
2-[2-(2-hydroxyphenyl)ethyl]-4-methylphenol
CID 154267038
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137

Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium?
The IUPAC name of hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium (CID 102433703) is hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium.
What is the SMILES notation for hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium?
The canonical SMILES for hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium is C[N+]1=C(CCc2cc([N+](=O)O)ccc2O)C(C)(C)c2ccccc21.
What is the InChIKey of hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium?
The InChIKey is OJESHUOKGIRGTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N2O3/c1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22/h4-7,9-10,12H,8,11H2,1-3H3,(H-,22,23,24)/q+1/p+1.
What are the key properties of hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium?
hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium has a molecular weight of 326.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium is sourced from PubChem (CID 102433703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).