N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide

C21H19N3O2 — CID 51123734

IUPACN-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccccc1CN1CCc2ccccc21)c1cccc[n+]1[O-]
InChIInChI=1S/C21H19N3O2/c25-21(20-11-5-6-13-24(20)26)22-18-9-3-1-8-17(18)15-23-14-12-16-7-2-4-10-19(16)23/h1-11,13H,12,14-15H2,(H,22,25)
InChIKeyBQGGXGATSOEPKV-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.13
Rot. Bonds4

About N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 51123734) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID51123734
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC NameN-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccccc1CN1CCc2ccccc21)c1cccc[n+]1[O-]
InChIInChI=1S/C21H19N3O2/c25-21(20-11-5-6-13-24(20)26)22-18-9-3-1-8-17(18)15-23-14-12-16-7-2-4-10-19(16)23/h1-11,13H,12,14-15H2,(H,22,25)
InChIKeyBQGGXGATSOEPKV-UHFFFAOYSA-N
XLogP3.13
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide 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-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 51123734) is N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1ccccc1CN1CCc2ccccc21)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is BQGGXGATSOEPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-21(20-11-5-6-13-24(20)26)22-18-9-3-1-8-17(18)15-23-14-12-16-7-2-4-10-19(16)23/h1-11,13H,12,14-15H2,(H,22,25).
What are the key properties of N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 51123734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).