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

C21H26N3O4+ — CID 162086821

IUPACmethane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
SMILESC.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H22N3O4.CH4/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;1H4/q+1;
InChIKeyXHRNRIXMTVPTLA-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.13
Rot. Bonds6

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

methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium (PubChem CID 162086821) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium.

Molecular Properties

Compound Namemethane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
PubChem CID162086821
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Namemethane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
SMILESC.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H22N3O4.CH4/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;1H4/q+1;
InChIKeyXHRNRIXMTVPTLA-UHFFFAOYSA-N
XLogP4.13
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.13
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 methane;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

Frequently Asked Questions

What is the IUPAC name of methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
The IUPAC name of methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium (CID 162086821) is methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium.
What is the SMILES notation for methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
The canonical SMILES for methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium is C.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
The InChIKey is XHRNRIXMTVPTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O4.CH4/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;1H4/q+1;.
What are the key properties of methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium?
methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium has a molecular weight of 384.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium is sourced from PubChem (CID 162086821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).