2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

C28H21N5S — CID 122364487

About 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (PubChem CID 122364487) has the molecular formula C28H21N5S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• PubChem CID: 122364487
• Molecular Formula: C28H21N5S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
• SMILES: Cc1ccc(N2c3ccc(-c4ccc(C=C(C#N)C#N)c5nsnc45)cc3C3CCCC32)cc1
• InChI: InChI=1S/C28H21N5S/c1-17-5-9-21(10-6-17)33-25-4-2-3-23(25)24-14-19(8-12-26(24)33)22-11-7-20(13-18(15-29)16-30)27-28(22)32-34-31-27/h5-14,23,25H,2-4H2,1H3
• InChIKey: KKBSQWYUPUROFX-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 76.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile (CID 122364487) is 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is Cc1ccc(N2c3ccc(-c4ccc(C=C(C#N)C#N)c5nsnc45)cc3C3CCCC32)cc1.

What is the InChIKey of 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

The InChIKey is KKBSQWYUPUROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5S/c1-17-5-9-21(10-6-17)33-25-4-2-3-23(25)24-14-19(8-12-26(24)33)22-11-7-20(13-18(15-29)16-30)27-28(22)32-34-31-27/h5-14,23,25H,2-4H2,1H3.

What are the key properties of 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile?

2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile has a molecular weight of 459.58 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile is sourced from PubChem (CID 122364487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).