1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one

C28H28F2N2O5 — CID 158874415

About 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one

1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one (PubChem CID 158874415) has the molecular formula C28H28F2N2O5 and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one
• PubChem CID: 158874415
• Molecular Formula: C28H28F2N2O5
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one
• SMILES: COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3c[nH]c4c(F)cccc34)n2)ccc1OCCF
• InChI: InChI=1S/C28H28F2N2O5/c1-28(34,12-11-21(33)17-7-8-22(37-14-13-29)24(15-17)36-3)25-10-9-23(35-2)27(32-25)19-16-31-26-18(19)5-4-6-20(26)30/h4-10,15-16,31,34H,11-14H2,1-3H3
• InChIKey: BVLNUXHHHLWQQX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 93.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one?

The IUPAC name of 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one (CID 158874415) is 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one.

What is the SMILES notation for 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one?

The canonical SMILES for 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3c[nH]c4c(F)cccc34)n2)ccc1OCCF.

What is the InChIKey of 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one?

The InChIKey is BVLNUXHHHLWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O5/c1-28(34,12-11-21(33)17-7-8-22(37-14-13-29)24(15-17)36-3)25-10-9-23(35-2)27(32-25)19-16-31-26-18(19)5-4-6-20(26)30/h4-10,15-16,31,34H,11-14H2,1-3H3.

What are the key properties of 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one?

1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one has a molecular weight of 510.54 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 158874415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).