2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid

C32H32FNO4 — CID 166771863

About 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid

2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid (PubChem CID 166771863) has the molecular formula C32H32FNO4 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid
• PubChem CID: 166771863
• Molecular Formula: C32H32FNO4
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid
• SMILES: Cc1cc(-n2c3c(c4c(OCc5ccccc5)cccc42)C2(CC(CC(=O)O)C2)OCC3(C)C)ccc1F
• InChI: InChI=1S/C32H32FNO4/c1-20-14-23(12-13-24(20)33)34-25-10-7-11-26(37-18-21-8-5-4-6-9-21)28(25)29-30(34)31(2,3)19-38-32(29)16-22(17-32)15-27(35)36/h4-14,22H,15-19H2,1-3H3,(H,35,36)
• InChIKey: DMFOPNMEOYFDOS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid?

The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid (CID 166771863) is 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid.

What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid?

The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid is Cc1cc(-n2c3c(c4c(OCc5ccccc5)cccc42)C2(CC(CC(=O)O)C2)OCC3(C)C)ccc1F.

What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid?

The InChIKey is DMFOPNMEOYFDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FNO4/c1-20-14-23(12-13-24(20)33)34-25-10-7-11-26(37-18-21-8-5-4-6-9-21)28(25)29-30(34)31(2,3)19-38-32(29)16-22(17-32)15-27(35)36/h4-14,22H,15-19H2,1-3H3,(H,35,36).

What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid?

2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid has a molecular weight of 513.61 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid is sourced from PubChem (CID 166771863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).