[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid

C23H23F3N4O4S — CID 168867238

About [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid

[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid (PubChem CID 168867238) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid
• PubChem CID: 168867238
• Molecular Formula: C23H23F3N4O4S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid
• SMILES: O=C1NCC[C@H]1N(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)S(=O)(=O)O
• InChI: InChI=1S/C23H23F3N4O4S/c24-15-3-1-13(2-4-15)21-20(17-9-16(25)10-18(26)22(17)29-21)14-7-12(8-14)11-28-30(35(32,33)34)19-5-6-27-23(19)31/h1-4,9-10,12,14,19,28-29H,5-8,11H2,(H,27,31)(H,32,33,34)/t12?,14?,19-/m1/s1
• InChIKey: XVAZGRXGDRCHCJ-JWIMFUQQSA-N
• XLogP: 3.24
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid?

The IUPAC name of [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid (CID 168867238) is [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid.

What is the SMILES notation for [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid?

The canonical SMILES for [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid is O=C1NCC[C@H]1N(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)S(=O)(=O)O.

What is the InChIKey of [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid?

The InChIKey is XVAZGRXGDRCHCJ-JWIMFUQQSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c24-15-3-1-13(2-4-15)21-20(17-9-16(25)10-18(26)22(17)29-21)14-7-12(8-14)11-28-30(35(32,33)34)19-5-6-27-23(19)31/h1-4,9-10,12,14,19,28-29H,5-8,11H2,(H,27,31)(H,32,33,34)/t12?,14?,19-/m1/s1.

What are the key properties of [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid?

[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid has a molecular weight of 508.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-[(3R)-2-oxopyrrolidin-3-yl]sulfamic acid is sourced from PubChem (CID 168867238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).