5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid

C35H27NO4S — CID 135215227

About 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid

5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid (PubChem CID 135215227) has the molecular formula C35H27NO4S and a molecular weight of 557.67 g/mol. Its IUPAC name is 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid
• PubChem CID: 135215227
• Molecular Formula: C35H27NO4S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.17
• IUPAC Name: 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4ccc(C=C5C(=O)c6cc(C(=O)O)sc6C5=O)cc4C4CCCC43)cc21
• InChI: InChI=1S/C35H27NO4S/c1-35(2)26-8-4-3-6-20(26)21-12-11-19(16-27(21)35)36-28-9-5-7-22(28)23-14-18(10-13-29(23)36)15-24-31(37)25-17-30(34(39)40)41-33(25)32(24)38/h3-4,6,8,10-17,22,28H,5,7,9H2,1-2H3,(H,39,40)
• InChIKey: KJZJOPBGVWIZLR-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid (CID 135215227) is 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid is CC1(C)c2ccccc2-c2ccc(N3c4ccc(C=C5C(=O)c6cc(C(=O)O)sc6C5=O)cc4C4CCCC43)cc21.

What is the InChIKey of 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid?

The InChIKey is KJZJOPBGVWIZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO4S/c1-35(2)26-8-4-3-6-20(26)21-12-11-19(16-27(21)35)36-28-9-5-7-22(28)23-14-18(10-13-29(23)36)15-24-31(37)25-17-30(34(39)40)41-33(25)32(24)38/h3-4,6,8,10-17,22,28H,5,7,9H2,1-2H3,(H,39,40).

What are the key properties of 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid?

5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid has a molecular weight of 557.67 g/mol, XLogP of 8.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid is sourced from PubChem (CID 135215227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).