(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C22H24FNO3 — CID 71044102

IUPAC(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C
InChIInChI=1S/C22H24FNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKeyMSOVLVYBZYSIEE-QFIPXVFZSA-N
MW369.44 g/mol
LogP3.68
Rot. Bonds5

About (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 71044102) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID71044102
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C
InChIInChI=1S/C22H24FNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKeyMSOVLVYBZYSIEE-QFIPXVFZSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 71044102) is (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(F)cc3C2)c1CC(C)C.
What is the InChIKey of (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is MSOVLVYBZYSIEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 71044102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).