N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine

C19H20N4O — CID 25278913

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine
SMILESCCc1[nH]c2ccc(CNCc3ccc4nonc4c3)cc2c1C
InChIInChI=1S/C19H20N4O/c1-3-16-12(2)15-8-13(4-6-17(15)21-16)10-20-11-14-5-7-18-19(9-14)23-24-22-18/h4-9,20-21H,3,10-11H2,1-2H3
InChIKeyKSUDMJZETYNHDW-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.86
Rot. Bonds5

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine

N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine (PubChem CID 25278913) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine
PubChem CID25278913
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine
SMILESCCc1[nH]c2ccc(CNCc3ccc4nonc4c3)cc2c1C
InChIInChI=1S/C19H20N4O/c1-3-16-12(2)15-8-13(4-6-17(15)21-16)10-20-11-14-5-7-18-19(9-14)23-24-22-18/h4-9,20-21H,3,10-11H2,1-2H3
InChIKeyKSUDMJZETYNHDW-UHFFFAOYSA-N
XLogP3.86
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine 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 N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine (CID 25278913) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine is CCc1[nH]c2ccc(CNCc3ccc4nonc4c3)cc2c1C.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine?
The InChIKey is KSUDMJZETYNHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-3-16-12(2)15-8-13(4-6-17(15)21-16)10-20-11-14-5-7-18-19(9-14)23-24-22-18/h4-9,20-21H,3,10-11H2,1-2H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine has a molecular weight of 320.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-ethyl-3-methyl-1H-indol-5-yl)methanamine is sourced from PubChem (CID 25278913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).