2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

C21H21F3N2O5 — CID 166586062

About 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (PubChem CID 166586062) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• PubChem CID: 166586062
• Molecular Formula: C21H21F3N2O5
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• SMILES: O=C(NC(CO)(CO)CO)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
• InChI: InChI=1S/C21H21F3N2O5/c22-13-3-1-12(2-4-13)18-15(16-7-14(23)8-17(24)19(16)25-18)5-6-31-20(30)26-21(9-27,10-28)11-29/h1-4,7-8,25,27-29H,5-6,9-11H2,(H,26,30)
• InChIKey: MQASKKNFOSEJBI-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 114.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (CID 166586062) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is O=C(NC(CO)(CO)CO)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.

What is the InChIKey of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The InChIKey is MQASKKNFOSEJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c22-13-3-1-12(2-4-13)18-15(16-7-14(23)8-17(24)19(16)25-18)5-6-31-20(30)26-21(9-27,10-28)11-29/h1-4,7-8,25,27-29H,5-6,9-11H2,(H,26,30).

What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate has a molecular weight of 438.40 g/mol, XLogP of 2.24, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is sourced from PubChem (CID 166586062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).