(2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31F2NO5 — CID 134221533

About (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134221533) has the molecular formula C30H31F2NO5 and a molecular weight of 523.58 g/mol. Its IUPAC name is (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134221533
• Molecular Formula: C30H31F2NO5
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2ccc(C)cc2)cc(F)c1F
• InChI: InChI=1S/C30H31F2NO5/c1-16-7-9-18(10-8-16)25-20-11-12-33(28(34)19-14-21(31)26(32)23(15-19)37-6)22(20)13-17(2)24(25)27(29(35)36)38-30(3,4)5/h7-10,13-15,27H,11-12H2,1-6H3,(H,35,36)/t27-/m0/s1
• InChIKey: RELPHKDSXCONQK-MHZLTWQESA-N
• XLogP: 6.40
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134221533) is (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2ccc(C)cc2)cc(F)c1F.

What is the InChIKey of (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RELPHKDSXCONQK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F2NO5/c1-16-7-9-18(10-8-16)25-20-11-12-33(28(34)19-14-21(31)26(32)23(15-19)37-6)22(20)13-17(2)24(25)27(29(35)36)38-30(3,4)5/h7-10,13-15,27H,11-12H2,1-6H3,(H,35,36)/t27-/m0/s1.

What are the key properties of (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(3,4-difluoro-5-methoxybenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134221533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).