2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid

C31H36FNO5 — CID 59590895

About 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid

2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 59590895) has the molecular formula C31H36FNO5 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
• PubChem CID: 59590895
• Molecular Formula: C31H36FNO5
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
• SMILES: COc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2[C@H](OC)C(C)(C)C)c(F)cn1
• InChI: InChI=1S/C31H36FNO5/c1-30(2,3)29(37-6)24-13-19(7-10-22(24)23-15-27(36-5)33-17-26(23)32)18-38-21-9-8-20-11-12-31(4,16-28(34)35)25(20)14-21/h7-10,13-15,17,29H,11-12,16,18H2,1-6H3,(H,34,35)/t29-,31+/m0/s1
• InChIKey: GQSWMVKSEBWUCW-IGYGKHONSA-N
• XLogP: 6.89
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

The IUPAC name of 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid (CID 59590895) is 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

The canonical SMILES for 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid is COc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2[C@H](OC)C(C)(C)C)c(F)cn1.

What is the InChIKey of 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

The InChIKey is GQSWMVKSEBWUCW-IGYGKHONSA-N. The full InChI is InChI=1S/C31H36FNO5/c1-30(2,3)29(37-6)24-13-19(7-10-22(24)23-15-27(36-5)33-17-26(23)32)18-38-21-9-8-20-11-12-31(4,16-28(34)35)25(20)14-21/h7-10,13-15,17,29H,11-12,16,18H2,1-6H3,(H,34,35)/t29-,31+/m0/s1.

What are the key properties of 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?

2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 521.63 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 59590895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).