(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone

C15H17NO3S — CID 104518069

IUPAC(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone
SMILESCc1cccc2[nH]cc(C(=O)C3CCCCS3(=O)=O)c12
InChIInChI=1S/C15H17NO3S/c1-10-5-4-6-12-14(10)11(9-16-12)15(17)13-7-2-3-8-20(13,18)19/h4-6,9,13,16H,2-3,7-8H2,1H3
InChIKeyJSZZXUNXBCCSPH-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.63
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone

(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone (PubChem CID 104518069) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone
PubChem CID104518069
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone
SMILESCc1cccc2[nH]cc(C(=O)C3CCCCS3(=O)=O)c12
InChIInChI=1S/C15H17NO3S/c1-10-5-4-6-12-14(10)11(9-16-12)15(17)13-7-2-3-8-20(13,18)19/h4-6,9,13,16H,2-3,7-8H2,1H3
InChIKeyJSZZXUNXBCCSPH-UHFFFAOYSA-N
XLogP2.63
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothian-2-yl)-(6-methyl-1H-indol-3-yl)methanone
CID 104518071
(4-methyl-1H-indol-3-yl)-pyrrolidin-3-ylmethanone
CID 84691957
2-cyclohexyl-1-(4-methyl-1H-indol-3-yl)ethanone
CID 43163350
(1,1-dioxothian-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 104518074
3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile
CID 107919756
(1,1-dioxothian-2-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 104518020
(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757195
2,2-dimethyl-1-(4-methyl-1H-indol-3-yl)propan-1-one
CID 43163357
(2,2-dimethylcyclohexyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 107176683
1-(4-methyl-1H-indol-3-yl)-2-phenylethane-1,2-dione
CID 135028802
4-methyl-3-prop-1-en-2-yl-1H-indole
CID 143884090
7-bicyclo[4.1.0]heptanyl-(4-fluoro-1H-indol-3-yl)methanone
CID 82792286

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone (CID 104518069) is (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone is Cc1cccc2[nH]cc(C(=O)C3CCCCS3(=O)=O)c12.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone?
The InChIKey is JSZZXUNXBCCSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-5-4-6-12-14(10)11(9-16-12)15(17)13-7-2-3-8-20(13,18)19/h4-6,9,13,16H,2-3,7-8H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone?
(1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone has a molecular weight of 291.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-methyl-1H-indol-3-yl)methanone is sourced from PubChem (CID 104518069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).