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

C43H33NO6S — CID 126726809

IUPAC(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21
InChIInChI=1S/C43H33NO6S/c1-43(2)32-8-4-3-6-25(32)28-20-24(12-14-33(28)43)44-34-9-5-7-26(34)29-18-22(11-15-35(29)44)41-40-39(49-16-17-50-40)36(51-41)21-31-37(45)27-13-10-23(42(47)48)19-30(27)38(31)46/h3-4,6,8,10-15,18-21,26,34H,5,7,9,16-17H2,1-2H3,(H,47,48)/b31-21+
InChIKeyCHHYNAZHSKRODC-NJZRLIGZSA-N
MW691.80 g/mol
LogP9.44
Rot. Bonds4

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

(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726809) has the molecular formula C43H33NO6S and a molecular weight of 691.80 g/mol. Its IUPAC name is (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726809
Molecular FormulaC43H33NO6S
Molecular Weight691.80 g/mol
Exact Mass691.20
IUPAC Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21
InChIInChI=1S/C43H33NO6S/c1-43(2)32-8-4-3-6-25(32)28-20-24(12-14-33(28)43)44-34-9-5-7-26(34)29-18-22(11-15-35(29)44)41-40-39(49-16-17-50-40)36(51-41)21-31-37(45)27-13-10-23(42(47)48)19-30(27)38(31)46/h3-4,6,8,10-15,18-21,26,34H,5,7,9,16-17H2,1-2H3,(H,47,48)/b31-21+
InChIKeyCHHYNAZHSKRODC-NJZRLIGZSA-N
XLogP9.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726809) is (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CC1(C)c2ccccc2-c2cc(N3c4ccc(-c5sc(/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)c6c5OCCO6)cc4C4CCCC43)ccc21.
What is the InChIKey of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is CHHYNAZHSKRODC-NJZRLIGZSA-N. The full InChI is InChI=1S/C43H33NO6S/c1-43(2)32-8-4-3-6-25(32)28-20-24(12-14-33(28)43)44-34-9-5-7-26(34)29-18-22(11-15-35(29)44)41-40-39(49-16-17-50-40)36(51-41)21-31-37(45)27-13-10-23(42(47)48)19-30(27)38(31)46/h3-4,6,8,10-15,18-21,26,34H,5,7,9,16-17H2,1-2H3,(H,47,48)/b31-21+.
What are the key properties of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 691.80 g/mol, XLogP of 9.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).