1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C15H17NO5S — CID 120691430

IUPAC1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCCS2(=O)=O)c2ccccc21
InChIInChI=1S/C15H17NO5S/c17-14(13-7-3-4-8-22(13,20)21)16-9-11(15(18)19)10-5-1-2-6-12(10)16/h1-2,5-6,11,13H,3-4,7-9H2,(H,18,19)
InChIKeyCHUIKARMPBQQNO-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.17
Rot. Bonds2

About 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid

1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691430) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691430
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCCS2(=O)=O)c2ccccc21
InChIInChI=1S/C15H17NO5S/c17-14(13-7-3-4-8-22(13,20)21)16-9-11(15(18)19)10-5-1-2-6-12(10)16/h1-2,5-6,11,13H,3-4,7-9H2,(H,18,19)
InChIKeyCHUIKARMPBQQNO-UHFFFAOYSA-N
XLogP1.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclohexylcyclopropanecarbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691143
(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 124574096
1-(piperidine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565075
1-(bicyclo[3.1.0]hexane-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564509
(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609729
1-(piperidine-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565113
1-(3-aminocyclohexanecarbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564569
1-(pyrrolidine-1-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565141
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521012
1-(pyridazine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 104669848
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 120691430) is 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)C2CCCCS2(=O)=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is CHUIKARMPBQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c17-14(13-7-3-4-8-22(13,20)21)16-9-11(15(18)19)10-5-1-2-6-12(10)16/h1-2,5-6,11,13H,3-4,7-9H2,(H,18,19).
What are the key properties of 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).