3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide

C23H19F3N2O3 — CID 166008574

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide (PubChem CID 166008574) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide
• PubChem CID: 166008574
• Molecular Formula: C23H19F3N2O3
• Molecular Weight: 428.41 g/mol
• Exact Mass: 428.13
• IUPAC Name: 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide
• SMILES: O=C(N[C@H]1CCOC1=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
• InChI: InChI=1S/C23H19F3N2O3/c24-14-3-1-11(2-4-14)20-19(16-9-15(25)10-17(26)21(16)28-20)12-7-13(8-12)22(29)27-18-5-6-31-23(18)30/h1-4,9-10,12-13,18,28H,5-8H2,(H,27,29)/t12?,13?,18-/m0/s1
• InChIKey: VMWMTJHERQUHKB-KJBLDROHSA-N
• XLogP: 4.18
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.41
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide (CID 166008574) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide is O=C(N[C@H]1CCOC1=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.

What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide?

The InChIKey is VMWMTJHERQUHKB-KJBLDROHSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-14-3-1-11(2-4-14)20-19(16-9-15(25)10-17(26)21(16)28-20)12-7-13(8-12)22(29)27-18-5-6-31-23(18)30/h1-4,9-10,12-13,18,28H,5-8H2,(H,27,29)/t12?,13?,18-/m0/s1.

What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide?

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S)-2-oxooxolan-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 166008574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).