2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid

C29H27FN2O5 — CID 10300724

About 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid (PubChem CID 10300724) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
• PubChem CID: 10300724
• Molecular Formula: C29H27FN2O5
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
• SMILES: Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
• InChI: InChI=1S/C29H27FN2O5/c1-17-12-20(36-16-21-15-31(3)26-6-4-5-7-27(26)37-21)9-10-22(17)29(35)32-18(2)23(14-28(33)34)24-13-19(30)8-11-25(24)32/h4-13,21H,14-16H2,1-3H3,(H,33,34)/t21-/m0/s1
• InChIKey: NWROVNNECRYPKB-NRFANRHFSA-N
• XLogP: 4.99
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid (CID 10300724) is 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21.

What is the InChIKey of 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?

The InChIKey is NWROVNNECRYPKB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-17-12-20(36-16-21-15-31(3)26-6-4-5-7-27(26)37-21)9-10-22(17)29(35)32-18(2)23(14-28(33)34)24-13-19(30)8-11-25(24)32/h4-13,21H,14-16H2,1-3H3,(H,33,34)/t21-/m0/s1.

What are the key properties of 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?

2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid has a molecular weight of 502.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 10300724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).