2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid

C30H29FN2O5 — CID 11756282

About 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid

2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 11756282) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
• PubChem CID: 11756282
• Molecular Formula: C30H29FN2O5
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
• SMILES: Cc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)n3c(C)c(CC(=O)O)c4cc(F)ccc43)c(C)c1)O2
• InChI: InChI=1S/C30H29FN2O5/c1-17-5-10-28-27(11-17)32(4)15-22(38-28)16-37-21-7-8-23(18(2)12-21)30(36)33-19(3)24(14-29(34)35)25-13-20(31)6-9-26(25)33/h5-13,22H,14-16H2,1-4H3,(H,34,35)/t22-/m0/s1
• InChIKey: DDQDXBCEZPNOOY-QFIPXVFZSA-N
• XLogP: 5.30
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?

The IUPAC name of 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid (CID 11756282) is 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid is Cc1ccc2c(c1)N(C)C[C@@H](COc1ccc(C(=O)n3c(C)c(CC(=O)O)c4cc(F)ccc43)c(C)c1)O2.

What is the InChIKey of 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?

The InChIKey is DDQDXBCEZPNOOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-17-5-10-28-27(11-17)32(4)15-22(38-28)16-37-21-7-8-23(18(2)12-21)30(36)33-19(3)24(14-29(34)35)25-13-20(31)6-9-26(25)33/h5-13,22H,14-16H2,1-4H3,(H,34,35)/t22-/m0/s1.

What are the key properties of 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid?

2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 516.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11756282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).