2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide

C15H17N3O2S — CID 3474281

IUPAC2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(=NN1CCc2ccccc21)C(=O)NC1CCSC1=O
InChIInChI=1S/C15H17N3O2S/c1-10(14(19)16-12-7-9-21-15(12)20)17-18-8-6-11-4-2-3-5-13(11)18/h2-5,12H,6-9H2,1H3,(H,16,19)
InChIKeyHDWANHZSROSXCX-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.57
Rot. Bonds3

About 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide

2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 3474281) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide
PubChem CID3474281
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(=NN1CCc2ccccc21)C(=O)NC1CCSC1=O
InChIInChI=1S/C15H17N3O2S/c1-10(14(19)16-12-7-9-21-15(12)20)17-18-8-6-11-4-2-3-5-13(11)18/h2-5,12H,6-9H2,1H3,(H,16,19)
InChIKeyHDWANHZSROSXCX-UHFFFAOYSA-N
XLogP1.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985726
N-(2-oxothiolan-3-yl)-2,3-diphenylprop-2-enamide
CID 4287610
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 2904820
1-acetyl-N-[(3R)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 40830687
1-[(3S)-2-oxothiolan-3-yl]-3-phenylurea
CID 40598347
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 133072718
[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
CID 807808
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71873084
1-cyclopropyl-2-(2,3-dihydroindol-1-yl)ethanone
CID 63912554

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide (CID 3474281) is 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide is CC(=NN1CCc2ccccc21)C(=O)NC1CCSC1=O.
What is the InChIKey of 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is HDWANHZSROSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10(14(19)16-12-7-9-21-15(12)20)17-18-8-6-11-4-2-3-5-13(11)18/h2-5,12H,6-9H2,1H3,(H,16,19).
What are the key properties of 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide?
2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 303.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-ylimino)-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 3474281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).