1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide

C16H20N2O4S — CID 94006613

IUPAC1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide
SMILESCC(=O)N1CCc2cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C16H20N2O4S/c1-11(19)18-6-4-13-8-14(2-3-15(13)18)16(20)17-9-12-5-7-23(21,22)10-12/h2-3,8,12H,4-7,9-10H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeySAZGWCMZOIHXGK-LBPRGKRZSA-N
MW336.41 g/mol
LogP0.76
Rot. Bonds3

About 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide

1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 94006613) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide
PubChem CID94006613
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide
SMILESCC(=O)N1CCc2cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C16H20N2O4S/c1-11(19)18-6-4-13-8-14(2-3-15(13)18)16(20)17-9-12-5-7-23(21,22)10-12/h2-3,8,12H,4-7,9-10H2,1H3,(H,17,20)/t12-/m0/s1
InChIKeySAZGWCMZOIHXGK-LBPRGKRZSA-N
XLogP0.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide (CID 94006613) is 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide is CC(=O)N1CCc2cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)ccc21.
What is the InChIKey of 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is SAZGWCMZOIHXGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(19)18-6-4-13-8-14(2-3-15(13)18)16(20)17-9-12-5-7-23(21,22)10-12/h2-3,8,12H,4-7,9-10H2,1H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide?
1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 94006613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).