1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid

C22H19F3N2O4 — CID 166585668

About 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid

1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 166585668) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 166585668
• Molecular Formula: C22H19F3N2O4
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.13
• IUPAC Name: 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)OCC1(C(=O)O)CC1
• InChI: InChI=1S/C22H19F3N2O4/c23-13-3-1-12(2-4-13)18-15(16-9-14(24)10-17(25)19(16)27-18)5-8-26-21(30)31-11-22(6-7-22)20(28)29/h1-4,9-10,27H,5-8,11H2,(H,26,30)(H,28,29)
• InChIKey: MFQWHMCJGLTCDZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid (CID 166585668) is 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid is O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)OCC1(C(=O)O)CC1.

What is the InChIKey of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid?

The InChIKey is MFQWHMCJGLTCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c23-13-3-1-12(2-4-13)18-15(16-9-14(24)10-17(25)19(16)27-18)5-8-26-21(30)31-11-22(6-7-22)20(28)29/h1-4,9-10,27H,5-8,11H2,(H,26,30)(H,28,29).

What are the key properties of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid?

1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166585668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).