3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

C30H30F2N2O3 — CID 58104088

About 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (PubChem CID 58104088) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
• PubChem CID: 58104088
• Molecular Formula: C30H30F2N2O3
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
• SMILES: CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OC3CCOC3)cc2n1Cc1ccccn1
• InChI: InChI=1S/C30H30F2N2O3/c1-19(2)30-29(28(35)11-7-20-6-10-25(31)26(32)15-20)24-9-8-22(37-23-12-14-36-18-23)16-27(24)34(30)17-21-5-3-4-13-33-21/h3-6,8-10,13,15-16,19,23H,7,11-12,14,17-18H2,1-2H3
• InChIKey: CPKAMKXTNLQTAG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The IUPAC name of 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (CID 58104088) is 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The canonical SMILES for 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OC3CCOC3)cc2n1Cc1ccccn1.

What is the InChIKey of 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The InChIKey is CPKAMKXTNLQTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-19(2)30-29(28(35)11-7-20-6-10-25(31)26(32)15-20)24-9-8-22(37-23-12-14-36-18-23)16-27(24)34(30)17-21-5-3-4-13-33-21/h3-6,8-10,13,15-16,19,23H,7,11-12,14,17-18H2,1-2H3.

What are the key properties of 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one has a molecular weight of 504.58 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-1-[6-(oxolan-3-yloxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 58104088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).