1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide

C17H17N3O3S — CID 90511905

IUPAC1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
SMILESO=C(NC1CCSC1=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H17N3O3S/c21-15(19-14-5-6-24-17(14)23)10-8-20(9-10)16(22)12-7-18-13-4-2-1-3-11(12)13/h1-4,7,10,14,18H,5-6,8-9H2,(H,19,21)
InChIKeyAWLVHJMTRWHQKI-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.39
Rot. Bonds3

About 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide

1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide (PubChem CID 90511905) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
PubChem CID90511905
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide
SMILESO=C(NC1CCSC1=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H17N3O3S/c21-15(19-14-5-6-24-17(14)23)10-8-20(9-10)16(22)12-7-18-13-4-2-1-3-11(12)13/h1-4,7,10,14,18H,5-6,8-9H2,(H,19,21)
InChIKeyAWLVHJMTRWHQKI-UHFFFAOYSA-N
XLogP1.39
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
N-(2-oxothiolan-3-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 52992954
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511952
N-[4-(dimethylamino)phenyl]-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511783
N-(3-chloro-2-methylphenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511828
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 90511658
(3,5-dimethylpiperidin-1-yl)-[1-(1H-indole-3-carbonyl)azetidin-3-yl]methanone
CID 90511665
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1H-indol-3-yl)methanone
CID 66210625
N-cyclohexyl-1-(1H-indole-3-carbonyl)-N-propan-2-ylazetidine-3-carboxamide
CID 90511650
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide (CID 90511905) is 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide is O=C(NC1CCSC1=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
The InChIKey is AWLVHJMTRWHQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-15(19-14-5-6-24-17(14)23)10-8-20(9-10)16(22)12-7-18-13-4-2-1-3-11(12)13/h1-4,7,10,14,18H,5-6,8-9H2,(H,19,21).
What are the key properties of 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide?
1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-3-carbonyl)-N-(2-oxothiolan-3-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90511905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).