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

C30H30N2O6 — CID 10301345

About 2-[5-methoxy-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-methoxy-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 10301345) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[5-methoxy-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-methoxy-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: 10301345
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[5-methoxy-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: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
• InChI: InChI=1S/C30H30N2O6/c1-18-13-21(37-17-22-16-31(3)27-7-5-6-8-28(27)38-22)9-11-23(18)30(35)32-19(2)24(15-29(33)34)25-14-20(36-4)10-12-26(25)32/h5-14,22H,15-17H2,1-4H3,(H,33,34)/t22-/m0/s1
• InChIKey: PWZBNOLSJGBVPW-QFIPXVFZSA-N
• XLogP: 4.86
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.86
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-[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-methoxy-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 10301345) is 2-[5-methoxy-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-methoxy-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-methoxy-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 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C.

What is the InChIKey of 2-[5-methoxy-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 PWZBNOLSJGBVPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-18-13-21(37-17-22-16-31(3)27-7-5-6-8-28(27)38-22)9-11-23(18)30(35)32-19(2)24(15-29(33)34)25-14-20(36-4)10-12-26(25)32/h5-14,22H,15-17H2,1-4H3,(H,33,34)/t22-/m0/s1.

What are the key properties of 2-[5-methoxy-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-methoxy-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 514.58 g/mol, XLogP of 4.86, 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-[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 10301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).