7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid

C20H21NO5S — CID 143876574

IUPAC7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid
SMILESCOCC(C)Oc1cc(Oc2ccc(SC)cc2)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C20H21NO5S/c1-12(11-24-2)25-18-10-15(26-14-4-6-16(27-3)7-5-14)8-13-9-17(20(22)23)21-19(13)18/h4-10,12,21H,11H2,1-3H3,(H,22,23)
InChIKeyBPRXKTMROYYAEN-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.79
Rot. Bonds8

About 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid

7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid (PubChem CID 143876574) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid
PubChem CID143876574
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid
SMILESCOCC(C)Oc1cc(Oc2ccc(SC)cc2)cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C20H21NO5S/c1-12(11-24-2)25-18-10-15(26-14-4-6-16(27-3)7-5-14)8-13-9-17(20(22)23)21-19(13)18/h4-10,12,21H,11H2,1-3H3,(H,22,23)
InChIKeyBPRXKTMROYYAEN-UHFFFAOYSA-N
XLogP4.79
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 143876568
ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide
CID 157325314
5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide
CID 123940236
CID 66898263
CID 66898263
5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
CID 143876561
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
CID 143853396
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120683
methyl 7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
CID 143876557
7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide
CID 86652843
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-N-(5-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 145120695
N-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120715

Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid (CID 143876574) is 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid is COCC(C)Oc1cc(Oc2ccc(SC)cc2)cc2cc(C(=O)O)[nH]c12.
What is the InChIKey of 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid?
The InChIKey is BPRXKTMROYYAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-12(11-24-2)25-18-10-15(26-14-4-6-16(27-3)7-5-14)8-13-9-17(20(22)23)21-19(13)18/h4-10,12,21H,11H2,1-3H3,(H,22,23).
What are the key properties of 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid?
7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 143876574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).