N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide

C20H18N4O2 — CID 126805364

IUPACN'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide
SMILESNC(=NOCC(=O)N1CCc2ccccc21)c1nccc2ccccc12
InChIInChI=1S/C20H18N4O2/c21-20(19-16-7-3-1-5-14(16)9-11-22-19)23-26-13-18(25)24-12-10-15-6-2-4-8-17(15)24/h1-9,11H,10,12-13H2,(H2,21,23)
InChIKeyUWAIWFMGNJTBEL-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.46
Rot. Bonds4

About N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide

N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide (PubChem CID 126805364) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide
PubChem CID126805364
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide
SMILESNC(=NOCC(=O)N1CCc2ccccc21)c1nccc2ccccc12
InChIInChI=1S/C20H18N4O2/c21-20(19-16-7-3-1-5-14(16)9-11-22-19)23-26-13-18(25)24-12-10-15-6-2-4-8-17(15)24/h1-9,11H,10,12-13H2,(H2,21,23)
InChIKeyUWAIWFMGNJTBEL-UHFFFAOYSA-N
XLogP2.46
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide
CID 51228665
1-(3,4-dihydro-2H-quinolin-1-yl)-2-isoquinolin-1-yloxyethanone
CID 2106501
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
1-(2,3-dihydroindol-1-yl)-2-quinolin-8-yloxyethanone
CID 757469
2-[(Z)-(2-bromophenyl)methylideneamino]oxy-1-(2,3-dihydroindol-1-yl)ethanone
CID 7670644
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2715390
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3289831
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 828891

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide?
The IUPAC name of N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide (CID 126805364) is N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide.
What is the SMILES notation for N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide?
The canonical SMILES for N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide is NC(=NOCC(=O)N1CCc2ccccc21)c1nccc2ccccc12.
What is the InChIKey of N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide?
The InChIKey is UWAIWFMGNJTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-20(19-16-7-3-1-5-14(16)9-11-22-19)23-26-13-18(25)24-12-10-15-6-2-4-8-17(15)24/h1-9,11H,10,12-13H2,(H2,21,23).
What are the key properties of N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide?
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide has a molecular weight of 346.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]isoquinoline-1-carboximidamide is sourced from PubChem (CID 126805364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).