2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

C19H27N3O3S — CID 56871225

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
SMILESCCc1[nH]c2ccc(CNC(=O)CN(C)C3CCS(=O)(=O)C3)cc2c1C
InChIInChI=1S/C19H27N3O3S/c1-4-17-13(2)16-9-14(5-6-18(16)21-17)10-20-19(23)11-22(3)15-7-8-26(24,25)12-15/h5-6,9,15,21H,4,7-8,10-12H2,1-3H3,(H,20,23)
InChIKeyYKSNCRVWVXQMDK-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.77
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide (PubChem CID 56871225) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
PubChem CID56871225
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
SMILESCCc1[nH]c2ccc(CNC(=O)CN(C)C3CCS(=O)(=O)C3)cc2c1C
InChIInChI=1S/C19H27N3O3S/c1-4-17-13(2)16-9-14(5-6-18(16)21-17)10-20-19(23)11-22(3)15-7-8-26(24,25)12-15/h5-6,9,15,21H,4,7-8,10-12H2,1-3H3,(H,20,23)
InChIKeyYKSNCRVWVXQMDK-UHFFFAOYSA-N
XLogP1.77
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
CID 95563368
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 91830339
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125171057
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-prop-2-ynylacetamide
CID 94187187
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 125159003
N-[2-(3,5-dichlorophenyl)ethyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 52512350
N-[2-(3,5-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51127064
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide (CID 56871225) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide is CCc1[nH]c2ccc(CNC(=O)CN(C)C3CCS(=O)(=O)C3)cc2c1C.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide?
The InChIKey is YKSNCRVWVXQMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-17-13(2)16-9-14(5-6-18(16)21-17)10-20-19(23)11-22(3)15-7-8-26(24,25)12-15/h5-6,9,15,21H,4,7-8,10-12H2,1-3H3,(H,20,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide has a molecular weight of 377.51 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide is sourced from PubChem (CID 56871225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).