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

C33H36FNO5 — CID 158645983

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 158645983) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 158645983
• Molecular Formula: C33H36FNO5
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cccc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1
• InChI: InChI=1S/C33H36FNO5/c1-18-9-7-10-21(15-18)31(36)35-13-12-23-26(35)16-19(2)27(30(32(37)38)40-33(4,5)6)28(23)24-17-25(34)29-22(20(24)3)11-8-14-39-29/h7,9-10,15-17,30H,8,11-14H2,1-6H3,(H,37,38)/t30-/m0/s1
• InChIKey: IAYWZWXJXHGRAP-PMERELPUSA-N
• XLogP: 6.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 158645983) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cccc(C(=O)N2CCc3c2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1.

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

The InChIKey is IAYWZWXJXHGRAP-PMERELPUSA-N. The full InChI is InChI=1S/C33H36FNO5/c1-18-9-7-10-21(15-18)31(36)35-13-12-23-26(35)16-19(2)27(30(32(37)38)40-33(4,5)6)28(23)24-17-25(34)29-22(20(24)3)11-8-14-39-29/h7,9-10,15-17,30H,8,11-14H2,1-6H3,(H,37,38)/t30-/m0/s1.

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 545.65 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-1-(3-methylbenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 158645983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).