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

C45H33NO4S2 — CID 126726766

IUPAC(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(-c6ccc(/C=C7\C(=O)c8ccc(C(=O)O)cc8C7=O)s6)s5)cc4C4CCCC43)ccc21
InChIInChI=1S/C45H33NO4S2/c1-45(2)35-8-4-3-6-28(35)31-22-26(12-15-36(31)45)46-37-9-5-7-29(37)32-20-24(11-16-38(32)46)39-18-19-41(52-39)40-17-13-27(51-40)23-34-42(47)30-14-10-25(44(49)50)21-33(30)43(34)48/h3-4,6,8,10-23,29,37H,5,7,9H2,1-2H3,(H,49,50)/b34-23+
InChIKeyVIFSSTMGQLESSO-PPFNPFNJSA-N
MW715.90 g/mol
LogP11.40
Rot. Bonds5

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

(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726766) has the molecular formula C45H33NO4S2 and a molecular weight of 715.90 g/mol. Its IUPAC name is (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726766
Molecular FormulaC45H33NO4S2
Molecular Weight715.90 g/mol
Exact Mass715.19
IUPAC Name(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(-c6ccc(/C=C7\C(=O)c8ccc(C(=O)O)cc8C7=O)s6)s5)cc4C4CCCC43)ccc21
InChIInChI=1S/C45H33NO4S2/c1-45(2)35-8-4-3-6-28(35)31-22-26(12-15-36(31)45)46-37-9-5-7-29(37)32-20-24(11-16-38(32)46)39-18-19-41(52-39)40-17-13-27(51-40)23-34-42(47)30-14-10-25(44(49)50)21-33(30)43(34)48/h3-4,6,8,10-23,29,37H,5,7,9H2,1-2H3,(H,49,50)/b34-23+
InChIKeyVIFSSTMGQLESSO-PPFNPFNJSA-N
XLogP11.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726766) is (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(-c6ccc(/C=C7\C(=O)c8ccc(C(=O)O)cc8C7=O)s6)s5)cc4C4CCCC43)ccc21.
What is the InChIKey of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is VIFSSTMGQLESSO-PPFNPFNJSA-N. The full InChI is InChI=1S/C45H33NO4S2/c1-45(2)35-8-4-3-6-28(35)31-22-26(12-15-36(31)45)46-37-9-5-7-29(37)32-20-24(11-16-38(32)46)39-18-19-41(52-39)40-17-13-27(51-40)23-34-42(47)30-14-10-25(44(49)50)21-33(30)43(34)48/h3-4,6,8,10-23,29,37H,5,7,9H2,1-2H3,(H,49,50)/b34-23+.
What are the key properties of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 715.90 g/mol, XLogP of 11.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).