[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid

C18H15F3N2O3S — CID 57249793

IUPAC[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid
SMILESCSc1cc2c(cc1C(F)(F)F)N(C(=O)N(C(=O)O)c1ccccc1)CC2
InChIInChI=1S/C18H15F3N2O3S/c1-27-15-9-11-7-8-22(14(11)10-13(15)18(19,20)21)16(24)23(17(25)26)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,25,26)
InChIKeyROGXVNKNYMICIH-UHFFFAOYSA-N
MW396.39 g/mol
LogP5.09
Rot. Bonds2

About [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid

[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid (PubChem CID 57249793) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid
PubChem CID57249793
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid
SMILESCSc1cc2c(cc1C(F)(F)F)N(C(=O)N(C(=O)O)c1ccccc1)CC2
InChIInChI=1S/C18H15F3N2O3S/c1-27-15-9-11-7-8-22(14(11)10-13(15)18(19,20)21)16(24)23(17(25)26)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,25,26)
InChIKeyROGXVNKNYMICIH-UHFFFAOYSA-N
XLogP5.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid?
The IUPAC name of [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid (CID 57249793) is [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid.
What is the SMILES notation for [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid?
The canonical SMILES for [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid is CSc1cc2c(cc1C(F)(F)F)N(C(=O)N(C(=O)O)c1ccccc1)CC2.
What is the InChIKey of [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid?
The InChIKey is ROGXVNKNYMICIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-27-15-9-11-7-8-22(14(11)10-13(15)18(19,20)21)16(24)23(17(25)26)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,25,26).
What are the key properties of [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid?
[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid has a molecular weight of 396.39 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid is sourced from PubChem (CID 57249793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).