(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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

C48H35NO6S — CID 126726769

IUPAC(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O
InChIInChI=1S/C48H35NO6S/c50-43-35-20-16-32(48(52)53)26-38(35)44(51)39(43)27-42-45-46(55-23-22-54-45)47(56-42)31-17-21-41-37(25-31)34-12-7-13-40(34)49(41)33-18-14-28(15-19-33)24-36(29-8-3-1-4-9-29)30-10-5-2-6-11-30/h1-6,8-11,14-21,24-27,34,40H,7,12-13,22-23H2,(H,52,53)/b39-27+
InChIKeySOQGTKSLBVXBKM-XOKHWMEBSA-N
MW753.88 g/mol
LogP10.72
Rot. Bonds7

About (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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 126726769) has the molecular formula C48H35NO6S and a molecular weight of 753.88 g/mol. Its IUPAC name is (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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 CID126726769
Molecular FormulaC48H35NO6S
Molecular Weight753.88 g/mol
Exact Mass753.22
IUPAC Name(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O
InChIInChI=1S/C48H35NO6S/c50-43-35-20-16-32(48(52)53)26-38(35)44(51)39(43)27-42-45-46(55-23-22-54-45)47(56-42)31-17-21-41-37(25-31)34-12-7-13-40(34)49(41)33-18-14-28(15-19-33)24-36(29-8-3-1-4-9-29)30-10-5-2-6-11-30/h1-6,8-11,14-21,24-27,34,40H,7,12-13,22-23H2,(H,52,53)/b39-27+
InChIKeySOQGTKSLBVXBKM-XOKHWMEBSA-N
XLogP10.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 510.72
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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 126726769) is (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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 O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O.
What is the InChIKey of (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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 SOQGTKSLBVXBKM-XOKHWMEBSA-N. The full InChI is InChI=1S/C48H35NO6S/c50-43-35-20-16-32(48(52)53)26-38(35)44(51)39(43)27-42-45-46(55-23-22-54-45)47(56-42)31-17-21-41-37(25-31)34-12-7-13-40(34)49(41)33-18-14-28(15-19-33)24-36(29-8-3-1-4-9-29)30-10-5-2-6-11-30/h1-6,8-11,14-21,24-27,34,40H,7,12-13,22-23H2,(H,52,53)/b39-27+.
What are the key properties of (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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-[4-(2,2-diphenylethenyl)phenyl]-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 753.88 g/mol, XLogP of 10.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-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 126726769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).