3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile

C15H14N2O3S — CID 107919756

IUPAC3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)C3CCCCS3(=O)=O)c2c1
InChIInChI=1S/C15H14N2O3S/c16-8-10-4-5-13-11(7-10)12(9-17-13)15(18)14-3-1-2-6-21(14,19)20/h4-5,7,9,14,17H,1-3,6H2
InChIKeyPWSQCIKHYJKPJI-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.19
Rot. Bonds2

About 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile

3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile (PubChem CID 107919756) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile
PubChem CID107919756
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)C3CCCCS3(=O)=O)c2c1
InChIInChI=1S/C15H14N2O3S/c16-8-10-4-5-13-11(7-10)12(9-17-13)15(18)14-3-1-2-6-21(14,19)20/h4-5,7,9,14,17H,1-3,6H2
InChIKeyPWSQCIKHYJKPJI-UHFFFAOYSA-N
XLogP2.19
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
(1,1-dioxothian-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 104518074
(1,1-dioxothian-2-yl)-(6-methyl-1H-indol-3-yl)methanone
CID 104518071
3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile
CID 114015925
3-(cycloheptanecarbonyl)-1H-indole-6-carbonitrile
CID 107916614
3-acetyl-1H-indole-5-carbonitrile
CID 28505
(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone
CID 104518069
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone
CID 106884916
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile
CID 107916664

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile (CID 107919756) is 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)C3CCCCS3(=O)=O)c2c1.
What is the InChIKey of 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile?
The InChIKey is PWSQCIKHYJKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c16-8-10-4-5-13-11(7-10)12(9-17-13)15(18)14-3-1-2-6-21(14,19)20/h4-5,7,9,14,17H,1-3,6H2.
What are the key properties of 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile?
3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile has a molecular weight of 302.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 107919756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).