1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione

C149H129N27O9S3 — CID 159846738

About 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione

1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione (PubChem CID 159846738) has the molecular formula C149H129N27O9S3 and a molecular weight of 2538.05 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione.

Molecular Properties

• Compound Name: 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione
• PubChem CID: 159846738
• Molecular Formula: C149H129N27O9S3
• Molecular Weight: 2538.05 g/mol
• Exact Mass: 2535.96
• IUPAC Name: 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione
• SMILES: C1=Nc2ccccc2C1.C1CCN2CCCC2C1.O=C1CNc2ccccc21.O=C1Cc2ccccc2N1.O=C1Nc2ccccc2C1=O.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)COS2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.c1ccc2nocc2c1.c1ccc2nonc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1
• InChI: InChI=1S/C12H9N.C8H5NO2.2C8H7NO.C8H15N.C8H9N.2C8H7N.3C7H6N2.3C7H5NO.2C7H5NS.C7H6OS.2C6H5N3.C6H4N2O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;10-7-5-3-1-2-4-6(5)9-8(7)11;10-8-5-9-7-4-2-1-3-6(7)8;10-8-5-6-3-1-2-4-7(6)9-8;1-2-6-9-7-3-5-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-6-5(3-1)7-9-8-6/h1-8,13H;1-4H,(H,9,10,11);1-4,9H,5H2;1-4H,5H2,(H,9,10);8H,1-7H2;1-4,9H,5-6H2;1-4,6H,5H2;1-6,9H;3*1-5H,(H,8,9);5*1-5H;1-4H,5H2;2*1-4H,(H,7,8,9);1-4H
• InChIKey: NPKDLPPULBJXAE-UHFFFAOYSA-N
• XLogP: 34.15
• TPSA: 484.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2538.05
LogP ≤ 5	34.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione?

The IUPAC name of 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione (CID 159846738) is 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione.

What is the SMILES notation for 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione?

The canonical SMILES for 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione is C1=Nc2ccccc2C1.C1CCN2CCCC2C1.O=C1CNc2ccccc21.O=C1Cc2ccccc2N1.O=C1Nc2ccccc2C1=O.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)COS2.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.c1ccc2nocc2c1.c1ccc2nonc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.

What is the InChIKey of 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione?

The InChIKey is NPKDLPPULBJXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C8H5NO2.2C8H7NO.C8H15N.C8H9N.2C8H7N.3C7H6N2.3C7H5NO.2C7H5NS.C7H6OS.2C6H5N3.C6H4N2O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;10-7-5-3-1-2-4-6(5)9-8(7)11;10-8-5-9-7-4-2-1-3-6(7)8;10-8-5-6-3-1-2-4-7(6)9-8;1-2-6-9-7-3-5-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-6-5(3-1)7-9-8-6/h1-8,13H;1-4H,(H,9,10,11);1-4,9H,5H2;1-4H,5H2,(H,9,10);8H,1-7H2;1-4,9H,5-6H2;1-4,6H,5H2;1-6,9H;3*1-5H,(H,8,9);5*1-5H;1-4H,5H2;2*1-4H,(H,7,8,9);1-4H.

What are the key properties of 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione?

1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione has a molecular weight of 2538.05 g/mol, XLogP of 34.15, 0 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,5,6,7,8,8a-octahydroindolizine;1H-benzimidazole;1,2-benzothiazole;1,3-benzothiazole;bis(2H-benzotriazole);2,1,3-benzoxadiazole;3H-2,1-benzoxathiole;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;2,3-dihydro-1H-indole;1,2-dihydroindol-3-one;1,3-dihydroindol-2-one;bis(1H-indazole);1H-indole;3H-indole;1H-indole-2,3-dione is sourced from PubChem (CID 159846738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).