1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid

C19H18FNO3S — CID 120691242

IUPAC1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C19H18FNO3S/c1-12(11-25-14-8-6-13(20)7-9-14)18(22)21-10-16(19(23)24)15-4-2-3-5-17(15)21/h2-9,12,16H,10-11H2,1H3,(H,23,24)
InChIKeyDQHWSJUGIRQBSN-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.77
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691242) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691242
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C19H18FNO3S/c1-12(11-25-14-8-6-13(20)7-9-14)18(22)21-10-16(19(23)24)15-4-2-3-5-17(15)21/h2-9,12,16H,10-11H2,1H3,(H,23,24)
InChIKeyDQHWSJUGIRQBSN-UHFFFAOYSA-N
XLogP3.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691242) is 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid is CC(CSc1ccc(F)cc1)C(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is DQHWSJUGIRQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-12(11-25-14-8-6-13(20)7-9-14)18(22)21-10-16(19(23)24)15-4-2-3-5-17(15)21/h2-9,12,16H,10-11H2,1H3,(H,23,24).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).