2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide

C16H20N2O3S — CID 136536055

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide
SMILESCN(Cc1cccc2[nH]ccc12)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S/c1-18(16(19)9-12-6-8-22(20,21)11-12)10-13-3-2-4-15-14(13)5-7-17-15/h2-5,7,12,17H,6,8-11H2,1H3
InChIKeyLTMKDABIRLRXGD-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.95
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide

2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide (PubChem CID 136536055) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide
PubChem CID136536055
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide
SMILESCN(Cc1cccc2[nH]ccc12)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S/c1-18(16(19)9-12-6-8-22(20,21)11-12)10-13-3-2-4-15-14(13)5-7-17-15/h2-5,7,12,17H,6,8-11H2,1H3
InChIKeyLTMKDABIRLRXGD-UHFFFAOYSA-N
XLogP1.95
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide (CID 136536055) is 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide is CN(Cc1cccc2[nH]ccc12)C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide?
The InChIKey is LTMKDABIRLRXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-18(16(19)9-12-6-8-22(20,21)11-12)10-13-3-2-4-15-14(13)5-7-17-15/h2-5,7,12,17H,6,8-11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide?
2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide has a molecular weight of 320.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 136536055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).