2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate

C53H59N7O7S — CID 174207810

About 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate

2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 174207810) has the molecular formula C53H59N7O7S and a molecular weight of 938.16 g/mol. Its IUPAC name is 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 174207810
• Molecular Formula: C53H59N7O7S
• Molecular Weight: 938.16 g/mol
• Exact Mass: 937.42
• IUPAC Name: 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: CN(C)CC#Cc1ccc2nc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)sc2c1.C[N+](C)(C)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1(CC(=O)[O-])Cc2ccccc2C1
• InChI: InChI=1S/C28H34N4O4.C25H25N3O3S/c1-32(2,3)13-12-29-26(35)24(14-21-18-30-23-11-7-6-10-22(21)23)31-27(36)28(17-25(33)34)15-19-8-4-5-9-20(19)16-28;1-28(2)11-5-6-17-9-10-20-21(12-17)32-22(27-20)16-26-24(31)25(15-23(29)30)13-18-7-3-4-8-19(18)14-25/h4-11,18,24,30H,12-17H2,1-3H3,(H2-,29,31,33,34,35,36);3-4,7-10,12H,11,13-16H2,1-2H3,(H,26,31)(H,29,30)
• InChIKey: YZMXWTQAWKFSBO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 196.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	938.16
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 174207810) is 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate is CN(C)CC#Cc1ccc2nc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)sc2c1.C[N+](C)(C)CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1(CC(=O)[O-])Cc2ccccc2C1.

What is the InChIKey of 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is YZMXWTQAWKFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4.C25H25N3O3S/c1-32(2,3)13-12-29-26(35)24(14-21-18-30-23-11-7-6-10-22(21)23)31-27(36)28(17-25(33)34)15-19-8-4-5-9-20(19)16-28;1-28(2)11-5-6-17-9-10-20-21(12-17)32-22(27-20)16-26-24(31)25(15-23(29)30)13-18-7-3-4-8-19(18)14-25/h4-11,18,24,30H,12-17H2,1-3H3,(H2-,29,31,33,34,35,36);3-4,7-10,12H,11,13-16H2,1-2H3,(H,26,31)(H,29,30).

What are the key properties of 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?

2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 938.16 g/mol, XLogP of 4.03, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 174207810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).