2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid

C28H26ClF3N2O4 — CID 66782389

About 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid

2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 66782389) has the molecular formula C28H26ClF3N2O4 and a molecular weight of 546.97 g/mol. Its IUPAC name is 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 66782389
• Molecular Formula: C28H26ClF3N2O4
• Molecular Weight: 546.97 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: CCN1c2ccc(F)cc2C[C@@H]1COc1cc(F)c(C(=O)Nc2ccc(Cl)c(C(C)(C)C(=O)O)c2)c(F)c1
• InChI: InChI=1S/C28H26ClF3N2O4/c1-4-34-18(10-15-9-16(30)5-8-24(15)34)14-38-19-12-22(31)25(23(32)13-19)26(35)33-17-6-7-21(29)20(11-17)28(2,3)27(36)37/h5-9,11-13,18H,4,10,14H2,1-3H3,(H,33,35)(H,36,37)/t18-/m1/s1
• InChIKey: HVUXSZLIJNSFJP-GOSISDBHSA-N
• XLogP: 6.20
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.97
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid (CID 66782389) is 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid is CCN1c2ccc(F)cc2C[C@@H]1COc1cc(F)c(C(=O)Nc2ccc(Cl)c(C(C)(C)C(=O)O)c2)c(F)c1.

What is the InChIKey of 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?

The InChIKey is HVUXSZLIJNSFJP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26ClF3N2O4/c1-4-34-18(10-15-9-16(30)5-8-24(15)34)14-38-19-12-22(31)25(23(32)13-19)26(35)33-17-6-7-21(29)20(11-17)28(2,3)27(36)37/h5-9,11-13,18H,4,10,14H2,1-3H3,(H,33,35)(H,36,37)/t18-/m1/s1.

What are the key properties of 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?

2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 546.97 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66782389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).