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

C32H32F3NO4 — CID 134221582

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

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134221582) has the molecular formula C32H32F3NO4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134221582
• Molecular Formula: C32H32F3NO4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H32F3NO4/c1-17-13-26-21(10-11-36(26)16-19-8-9-23(33)24(34)14-19)28(27(17)30(31(37)38)40-32(3,4)5)22-15-25(35)29-20(18(22)2)7-6-12-39-29/h8-11,13-15,30H,6-7,12,16H2,1-5H3,(H,37,38)/t30-/m0/s1
• InChIKey: NWTYLKRCBMTBDK-PMERELPUSA-N
• XLogP: 7.66
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134221582) is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is NWTYLKRCBMTBDK-PMERELPUSA-N. The full InChI is InChI=1S/C32H32F3NO4/c1-17-13-26-21(10-11-36(26)16-19-8-9-23(33)24(34)14-19)28(27(17)30(31(37)38)40-32(3,4)5)22-15-25(35)29-20(18(22)2)7-6-12-39-29/h8-11,13-15,30H,6-7,12,16H2,1-5H3,(H,37,38)/t30-/m0/s1.

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

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.61 g/mol, XLogP of 7.66, 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-difluorophenyl)methyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methylindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134221582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).