N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C23H26N6O — CID 110985300

IUPACN-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)N1CCc2ccccc21
InChIInChI=1S/C23H26N6O/c1-2-24-23(29-14-11-19-8-3-4-10-21(19)29)25-16-18-7-5-9-20(15-18)27-22(30)17-28-13-6-12-26-28/h3-10,12-13,15H,2,11,14,16-17H2,1H3,(H,24,25)(H,27,30)
InChIKeyGROITDAKMQBYBG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.05
Rot. Bonds6

About N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 110985300) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID110985300
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)N1CCc2ccccc21
InChIInChI=1S/C23H26N6O/c1-2-24-23(29-14-11-19-8-3-4-10-21(19)29)25-16-18-7-5-9-20(15-18)27-22(30)17-28-13-6-12-26-28/h3-10,12-13,15H,2,11,14,16-17H2,1H3,(H,24,25)(H,27,30)
InChIKeyGROITDAKMQBYBG-UHFFFAOYSA-N
XLogP3.05
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111263668
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983388
N-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927706
N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983387
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111895995
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 110985300) is N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)N1CCc2ccccc21.
What is the InChIKey of N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is GROITDAKMQBYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-24-23(29-14-11-19-8-3-4-10-21(19)29)25-16-18-7-5-9-20(15-18)27-22(30)17-28-13-6-12-26-28/h3-10,12-13,15H,2,11,14,16-17H2,1H3,(H,24,25)(H,27,30).
What are the key properties of N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 402.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 110985300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).