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

C30H30N2O5 — CID 10117702

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

2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 10117702) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
• PubChem CID: 10117702
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
• SMILES: Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c1C
• InChI: InChI=1S/C30H30N2O5/c1-18-19(2)27(36-17-21-16-31(4)26-11-7-8-12-28(26)37-21)14-13-22(18)30(35)32-20(3)24(15-29(33)34)23-9-5-6-10-25(23)32/h5-14,21H,15-17H2,1-4H3,(H,33,34)/t21-/m0/s1
• InChIKey: UVWBRJYHDOMDOP-NRFANRHFSA-N
• XLogP: 5.16
• 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	498.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (CID 10117702) is 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c1C.

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

The InChIKey is UVWBRJYHDOMDOP-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-18-19(2)27(36-17-21-16-31(4)26-11-7-8-12-28(26)37-21)14-13-22(18)30(35)32-20(3)24(15-29(33)34)23-9-5-6-10-25(23)32/h5-14,21H,15-17H2,1-4H3,(H,33,34)/t21-/m0/s1.

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

2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 498.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 10117702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).