[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate

C37H30FN4O4S+ — CID 10439555

About [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate

[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate (PubChem CID 10439555) has the molecular formula C37H30FN4O4S+ and a molecular weight of 645.74 g/mol. Its IUPAC name is [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate
• PubChem CID: 10439555
• Molecular Formula: C37H30FN4O4S+
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.20
• IUPAC Name: [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate
• SMILES: CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](COC(=O)c3ccccc3)c2)c2ccc(-c3ccc(F)cc3)cc21
• InChI: InChI=1S/C37H30FN4O4S/c1-39(2)37(45)42-21-31(29-15-12-26(19-32(29)42)24-10-13-28(38)14-11-24)34(43)30-16-18-41-33(30)22-47-35(41)27-9-6-17-40(20-27)23-46-36(44)25-7-4-3-5-8-25/h3-21,35H,22-23H2,1-2H3/q+1/t35-/m1/s1
• InChIKey: HNXYBCLSBRVDJF-PGUFJCEWSA-N
• XLogP: 6.91
• TPSA: 77.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate?

The IUPAC name of [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate (CID 10439555) is [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate.

What is the SMILES notation for [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate?

The canonical SMILES for [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate is CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](COC(=O)c3ccccc3)c2)c2ccc(-c3ccc(F)cc3)cc21.

What is the InChIKey of [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate?

The InChIKey is HNXYBCLSBRVDJF-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H30FN4O4S/c1-39(2)37(45)42-21-31(29-15-12-26(19-32(29)42)24-10-13-28(38)14-11-24)34(43)30-16-18-41-33(30)22-47-35(41)27-9-6-17-40(20-27)23-46-36(44)25-7-4-3-5-8-25/h3-21,35H,22-23H2,1-2H3/q+1/t35-/m1/s1.

What are the key properties of [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate?

[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate has a molecular weight of 645.74 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]methyl benzoate is sourced from PubChem (CID 10439555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).