1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid

C20H21NO6S — CID 68822159

IUPAC1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2c(C(=O)O)cccc21
InChIInChI=1S/C20H21NO6S/c1-12(2)27-18-8-7-13(28(3,25)26)11-16(18)19(22)21-10-9-14-15(20(23)24)5-4-6-17(14)21/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
InChIKeyOLUPQPTXYBFUDY-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.78
Rot. Bonds5

About 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid

1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid (PubChem CID 68822159) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid
PubChem CID68822159
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2c(C(=O)O)cccc21
InChIInChI=1S/C20H21NO6S/c1-12(2)27-18-8-7-13(28(3,25)26)11-16(18)19(22)21-10-9-14-15(20(23)24)5-4-6-17(14)21/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
InChIKeyOLUPQPTXYBFUDY-UHFFFAOYSA-N
XLogP2.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 89130164
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 58677888
4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 161473182
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-(5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 143266196
3,4-dihydro-2H-quinolin-1-yl-(2-propan-2-yloxyphenyl)methanone
CID 86893884
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 141255612
ethyl 4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxybenzoate
CID 58673065
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid?
The IUPAC name of 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid (CID 68822159) is 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid?
The canonical SMILES for 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid?
The InChIKey is OLUPQPTXYBFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-12(2)27-18-8-7-13(28(3,25)26)11-16(18)19(22)21-10-9-14-15(20(23)24)5-4-6-17(14)21/h4-8,11-12H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid?
1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)-2,3-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 68822159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).