(2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H32Cl2FNO5 — CID 134209468

About (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134209468) has the molecular formula C32H32Cl2FNO5 and a molecular weight of 600.51 g/mol. Its IUPAC name is (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134209468
• Molecular Formula: C32H32Cl2FNO5
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.16
• IUPAC Name: (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H32Cl2FNO5/c1-16-13-25-21(10-11-36(25)30(37)20-9-8-18(33)14-23(20)34)27(26(16)29(31(38)39)41-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-40-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,38,39)/t29-/m0/s1
• InChIKey: TVYFQGGIQHZPRI-LJAQVGFWSA-N
• XLogP: 7.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134209468) is (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCN2C(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is TVYFQGGIQHZPRI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32Cl2FNO5/c1-16-13-25-21(10-11-36(25)30(37)20-9-8-18(33)14-23(20)34)27(26(16)29(31(38)39)41-32(3,4)5)22-15-24(35)28-19(17(22)2)7-6-12-40-28/h8-9,13-15,29H,6-7,10-12H2,1-5H3,(H,38,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 600.51 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(2,4-dichlorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134209468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).