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

C30H28ClFN2O5 — CID 10347542

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

2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 10347542) has the molecular formula C30H28ClFN2O5 and a molecular weight of 551.01 g/mol. Its IUPAC name is 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid
• PubChem CID: 10347542
• Molecular Formula: C30H28ClFN2O5
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.17
• IUPAC Name: 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid
• SMILES: Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(Cl)ccc32)c(C)cc1OC[C@@H]1CN(C)c2cc(F)ccc2O1
• InChI: InChI=1S/C30H28ClFN2O5/c1-16-10-28(38-15-21-14-33(4)26-12-20(32)6-8-27(26)39-21)17(2)9-22(16)30(37)34-18(3)23(13-29(35)36)24-11-19(31)5-7-25(24)34/h5-12,21H,13-15H2,1-4H3,(H,35,36)/t21-/m0/s1
• InChIKey: CPJUQBKEQHYIER-NRFANRHFSA-N
• XLogP: 5.95
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid (CID 10347542) is 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid is Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(Cl)ccc32)c(C)cc1OC[C@@H]1CN(C)c2cc(F)ccc2O1.

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

The InChIKey is CPJUQBKEQHYIER-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28ClFN2O5/c1-16-10-28(38-15-21-14-33(4)26-12-20(32)6-8-27(26)39-21)17(2)9-22(16)30(37)34-18(3)23(13-29(35)36)24-11-19(31)5-7-25(24)34/h5-12,21H,13-15H2,1-4H3,(H,35,36)/t21-/m0/s1.

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

2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 551.01 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 10347542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).