2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C33H37FN2O4 — CID 171845687

About 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845687) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 171845687
• Molecular Formula: C33H37FN2O4
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.27
• IUPAC Name: 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1cccc([C@H](C)NC(=O)c2cc3c(cc2F)c(Cc2cccc(OC(C)(C)C(=O)O)c2)cn3CC(C)C)c1
• InChI: InChI=1S/C33H37FN2O4/c1-20(2)18-36-19-25(14-23-10-8-12-26(15-23)40-33(5,6)32(38)39)27-16-29(34)28(17-30(27)36)31(37)35-22(4)24-11-7-9-21(3)13-24/h7-13,15-17,19-20,22H,14,18H2,1-6H3,(H,35,37)(H,38,39)/t22-/m0/s1
• InChIKey: VIVBOURUSSOWGD-QFIPXVFZSA-N
• XLogP: 7.07
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845687) is 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1cccc([C@H](C)NC(=O)c2cc3c(cc2F)c(Cc2cccc(OC(C)(C)C(=O)O)c2)cn3CC(C)C)c1.

What is the InChIKey of 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is VIVBOURUSSOWGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37FN2O4/c1-20(2)18-36-19-25(14-23-10-8-12-26(15-23)40-33(5,6)32(38)39)27-16-29(34)28(17-30(27)36)31(37)35-22(4)24-11-7-9-21(3)13-24/h7-13,15-17,19-20,22H,14,18H2,1-6H3,(H,35,37)(H,38,39)/t22-/m0/s1.

What are the key properties of 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 544.67 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-fluoro-6-[[(1S)-1-(3-methylphenyl)ethyl]carbamoyl]-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).