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

C29H28N2O6 — CID 10185382

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

2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid (PubChem CID 10185382) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-[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-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
• PubChem CID: 10185382
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
• SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
• InChI: InChI=1S/C29H28N2O6/c1-18-23(15-28(32)33)24-14-21(35-3)12-13-25(24)31(18)29(34)19-8-10-20(11-9-19)36-17-22-16-30(2)26-6-4-5-7-27(26)37-22/h4-14,22H,15-17H2,1-3H3,(H,32,33)/t22-/m0/s1
• InChIKey: WMUFBYGHMKJROO-QFIPXVFZSA-N
• XLogP: 4.55
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-[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-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid (CID 10185382) is 2-[5-methoxy-2-methyl-1-[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-methoxy-2-methyl-1-[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-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1.

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

The InChIKey is WMUFBYGHMKJROO-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-18-23(15-28(32)33)24-14-21(35-3)12-13-25(24)31(18)29(34)19-8-10-20(11-9-19)36-17-22-16-30(2)26-6-4-5-7-27(26)37-22/h4-14,22H,15-17H2,1-3H3,(H,32,33)/t22-/m0/s1.

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

2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid has a molecular weight of 500.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 10185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).