1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one

C27H25N4O4S+ — CID 161111588

About 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one

1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 161111588) has the molecular formula C27H25N4O4S+ and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
• PubChem CID: 161111588
• Molecular Formula: C27H25N4O4S+
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
• SMILES: Cc1sc(CC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)C1=[N+](C)CN=C1
• InChI: InChI=1S/C27H25N4O4S/c1-16-26(29-25(36-16)12-20(32)9-17-3-6-23-24(10-17)35-15-34-23)19-4-5-21-18(11-19)7-8-31(21)27(33)22-13-28-14-30(22)2/h3-6,10-11,13H,7-9,12,14-15H2,1-2H3/q+1
• InChIKey: AICGVAKNIJGMCT-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 84.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.22
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 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one (CID 161111588) is 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one is Cc1sc(CC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)C1=[N+](C)CN=C1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

The InChIKey is AICGVAKNIJGMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N4O4S/c1-16-26(29-25(36-16)12-20(32)9-17-3-6-23-24(10-17)35-15-34-23)19-4-5-21-18(11-19)7-8-31(21)27(33)22-13-28-14-30(22)2/h3-6,10-11,13H,7-9,12,14-15H2,1-2H3/q+1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one?

1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 501.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 161111588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).