trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium

C20H22N3O4+ — CID 18345314

IUPACtrimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H22N3O4/c1-23(2,3)18-7-4-15(5-8-18)12-20(24)27-14-21-11-10-16-13-17(22(25)26)6-9-19(16)21/h4-11,13H,12,14H2,1-3H3/q+1
InChIKeyOBWJPNCWZHQYPU-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.49
Rot. Bonds6

About trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium

trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium (PubChem CID 18345314) has the molecular formula C20H22N3O4+ and a molecular weight of 368.41 g/mol. Its IUPAC name is trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
PubChem CID18345314
Molecular FormulaC20H22N3O4+
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Nametrimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H22N3O4/c1-23(2,3)18-7-4-15(5-8-18)12-20(24)27-14-21-11-10-16-13-17(22(25)26)6-9-19(16)21/h4-11,13H,12,14H2,1-3H3/q+1
InChIKeyOBWJPNCWZHQYPU-UHFFFAOYSA-N
XLogP3.49
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium 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

methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
CID 162086821
trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
CID 10940612
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
CID 158877239
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
trimethyl-[(1R)-1-[4-[2-[3-[1-(5-nitroindol-1-yl)cyclopropyl]propoxy]-2-oxoethyl]phenyl]ethyl]azanium
CID 153077447
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
5-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43329880
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium (CID 18345314) is trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium is C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
The InChIKey is OBWJPNCWZHQYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O4/c1-23(2,3)18-7-4-15(5-8-18)12-20(24)27-14-21-11-10-16-13-17(22(25)26)6-9-19(16)21/h4-11,13H,12,14H2,1-3H3/q+1.
What are the key properties of trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium has a molecular weight of 368.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium is sourced from PubChem (CID 18345314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).