3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C18H26N4O3S — CID 110983968

IUPAC3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCc2ccccc21
InChIInChI=1S/C18H26N4O3S/c1-2-19-18(22-11-8-14-5-3-4-6-16(14)22)20-10-7-17(23)21-15-9-12-26(24,25)13-15/h3-6,15H,2,7-13H2,1H3,(H,19,20)(H,21,23)
InChIKeyVHNIVCLNVLJXLW-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.71
Rot. Bonds5

About 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110983968) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110983968
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCc2ccccc21
InChIInChI=1S/C18H26N4O3S/c1-2-19-18(22-11-8-14-5-3-4-6-16(14)22)20-10-7-17(23)21-15-9-12-26(24,25)13-15/h3-6,15H,2,7-13H2,1H3,(H,19,20)(H,21,23)
InChIKeyVHNIVCLNVLJXLW-UHFFFAOYSA-N
XLogP0.71
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.71
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-cyclopropyl-2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]acetamide
CID 110984904
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109428184
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900
N-[2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 110984746
3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111744486
N-ethyl-N'-(2-methylsulfonylethyl)-2,3-dihydroindole-1-carboximidamide
CID 110983994
N-ethyl-N'-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983830
N'-(cyclopropylmethyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985097
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734179
N'-(3-ethoxypropyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110984024

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 110983968) is 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCc2ccccc21.
What is the InChIKey of 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is VHNIVCLNVLJXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-2-19-18(22-11-8-14-5-3-4-6-16(14)22)20-10-7-17(23)21-15-9-12-26(24,25)13-15/h3-6,15H,2,7-13H2,1H3,(H,19,20)(H,21,23).
What are the key properties of 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 378.50 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110983968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).