N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide

C22H23BrFN3O3S — CID 170593437

About N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide

N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide (PubChem CID 170593437) has the molecular formula C22H23BrFN3O3S and a molecular weight of 508.41 g/mol. Its IUPAC name is N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
• PubChem CID: 170593437
• Molecular Formula: C22H23BrFN3O3S
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.06
• IUPAC Name: N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
• SMILES: C[C@@H]1Cc2cc(F)c(S(=O)(=O)/N=C/N(C)C)cc2N1C(=O)C1Cc2ccc(Br)cc2C1
• InChI: InChI=1S/C22H23BrFN3O3S/c1-13-6-16-10-19(24)21(31(29,30)25-12-26(2)3)11-20(16)27(13)22(28)17-7-14-4-5-18(23)9-15(14)8-17/h4-5,9-13,17H,6-8H2,1-3H3/b25-12+/t13-,17?/m1/s1
• InChIKey: VLZMFNVVAJJEHS-YWGARJRJSA-N
• XLogP: 3.56
• TPSA: 70.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide (CID 170593437) is N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide is C[C@@H]1Cc2cc(F)c(S(=O)(=O)/N=C/N(C)C)cc2N1C(=O)C1Cc2ccc(Br)cc2C1.

What is the InChIKey of N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?

The InChIKey is VLZMFNVVAJJEHS-YWGARJRJSA-N. The full InChI is InChI=1S/C22H23BrFN3O3S/c1-13-6-16-10-19(24)21(31(29,30)25-12-26(2)3)11-20(16)27(13)22(28)17-7-14-4-5-18(23)9-15(14)8-17/h4-5,9-13,17H,6-8H2,1-3H3/b25-12+/t13-,17?/m1/s1.

What are the key properties of N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?

N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide has a molecular weight of 508.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 170593437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).