2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid

C20H19NO2S — CID 118569913

IUPAC2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid
SMILESCC1(C)CCSc2ccc(-c3cc4ccc(C(=O)O)cc4[nH]3)cc21
InChIInChI=1S/C20H19NO2S/c1-20(2)7-8-24-18-6-5-12(9-15(18)20)16-10-13-3-4-14(19(22)23)11-17(13)21-16/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,23)
InChIKeyZWEKOXYTUINWIE-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.31
Rot. Bonds2

About 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid

2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid (PubChem CID 118569913) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid
PubChem CID118569913
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid
SMILESCC1(C)CCSc2ccc(-c3cc4ccc(C(=O)O)cc4[nH]3)cc21
InChIInChI=1S/C20H19NO2S/c1-20(2)7-8-24-18-6-5-12(9-15(18)20)16-10-13-3-4-14(19(22)23)11-17(13)21-16/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,23)
InChIKeyZWEKOXYTUINWIE-UHFFFAOYSA-N
XLogP5.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid?
The IUPAC name of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid (CID 118569913) is 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid is CC1(C)CCSc2ccc(-c3cc4ccc(C(=O)O)cc4[nH]3)cc21.
What is the InChIKey of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid?
The InChIKey is ZWEKOXYTUINWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-20(2)7-8-24-18-6-5-12(9-15(18)20)16-10-13-3-4-14(19(22)23)11-17(13)21-16/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid?
2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 118569913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).