propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

C27H32FNO4 — CID 50900775

About propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 50900775) has the molecular formula C27H32FNO4 and a molecular weight of 453.55 g/mol. Its IUPAC name is propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 50900775
• Molecular Formula: C27H32FNO4
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.23
• IUPAC Name: propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
• InChI: InChI=1S/C27H32FNO4/c1-17(2)29-24-8-6-5-7-23(24)27(19-9-11-20(28)12-10-19)25(29)14-13-21(30)15-22(31)16-26(32)33-18(3)4/h5-14,17-18,21-22,30-31H,15-16H2,1-4H3/b14-13+/t21-,22-/m0/s1
• InChIKey: QXMWVLOVEHOMGZ-WQICJITCSA-N
• XLogP: 5.50
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 50900775) is propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is CC(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.

What is the InChIKey of propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is QXMWVLOVEHOMGZ-WQICJITCSA-N. The full InChI is InChI=1S/C27H32FNO4/c1-17(2)29-24-8-6-5-7-23(24)27(19-9-11-20(28)12-10-19)25(29)14-13-21(30)15-22(31)16-26(32)33-18(3)4/h5-14,17-18,21-22,30-31H,15-16H2,1-4H3/b14-13+/t21-,22-/m0/s1.

What are the key properties of propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?

propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 453.55 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 50900775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).