2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid

C27H24Cl2F2N2O4 — CID 66782227

About 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid

2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid (PubChem CID 66782227) has the molecular formula C27H24Cl2F2N2O4 and a molecular weight of 549.40 g/mol. Its IUPAC name is 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid
• PubChem CID: 66782227
• Molecular Formula: C27H24Cl2F2N2O4
• Molecular Weight: 549.40 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid
• SMILES: CCN1c2ccccc2C[C@@H]1COc1cc(C)c(C(=O)Nc2cc(Cl)cc(C(F)(F)C(=O)O)c2)cc1Cl
• InChI: InChI=1S/C27H24Cl2F2N2O4/c1-3-33-20(9-16-6-4-5-7-23(16)33)14-37-24-8-15(2)21(13-22(24)29)25(34)32-19-11-17(10-18(28)12-19)27(30,31)26(35)36/h4-8,10-13,20H,3,9,14H2,1-2H3,(H,32,34)(H,35,36)/t20-/m1/s1
• InChIKey: YGBHKVXDXZJCJA-HXUWFJFHSA-N
• XLogP: 6.56
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid (CID 66782227) is 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid.

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

The canonical SMILES for 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid is CCN1c2ccccc2C[C@@H]1COc1cc(C)c(C(=O)Nc2cc(Cl)cc(C(F)(F)C(=O)O)c2)cc1Cl.

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

The InChIKey is YGBHKVXDXZJCJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O4/c1-3-33-20(9-16-6-4-5-7-23(16)33)14-37-24-8-15(2)21(13-22(24)29)25(34)32-19-11-17(10-18(28)12-19)27(30,31)26(35)36/h4-8,10-13,20H,3,9,14H2,1-2H3,(H,32,34)(H,35,36)/t20-/m1/s1.

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

2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid has a molecular weight of 549.40 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[[5-chloro-4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 66782227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).