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

C43H33NO6S — CID 126726827

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

2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid (PubChem CID 126726827) has the molecular formula C43H33NO6S and a molecular weight of 691.80 g/mol. Its IUPAC name is 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid
• PubChem CID: 126726827
• Molecular Formula: C43H33NO6S
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.20
• IUPAC Name: 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid
• SMILES: Cc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1C=C1C(=O)c2cc(C(=O)O)c(C(=O)O)cc2C1=O
• InChI: InChI=1S/C43H33NO6S/c1-21-15-38(51-37(21)20-32-39(45)28-18-30(41(47)48)31(42(49)50)19-29(28)40(32)46)22-11-14-36-27(16-22)25-8-6-10-35(25)44(36)23-12-13-34-26(17-23)24-7-4-5-9-33(24)43(34,2)3/h4-5,7,9,11-20,25,35H,6,8,10H2,1-3H3,(H,47,48)(H,49,50)
• InChIKey: KLNCFINDRWEYTH-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'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 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid?

The IUPAC name of 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid (CID 126726827) is 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid.

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

The canonical SMILES for 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid is Cc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1C=C1C(=O)c2cc(C(=O)O)c(C(=O)O)cc2C1=O.

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

The InChIKey is KLNCFINDRWEYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NO6S/c1-21-15-38(51-37(21)20-32-39(45)28-18-30(41(47)48)31(42(49)50)19-29(28)40(32)46)22-11-14-36-27(16-22)25-8-6-10-35(25)44(36)23-12-13-34-26(17-23)24-7-4-5-9-33(24)43(34,2)3/h4-5,7,9,11-20,25,35H,6,8,10H2,1-3H3,(H,47,48)(H,49,50).

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

2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid has a molecular weight of 691.80 g/mol, XLogP of 9.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid is sourced from PubChem (CID 126726827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).