(2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

C50H37NO6S — CID 126726814

IUPAC(2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C\C=C\c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O
InChIInChI=1S/C50H37NO6S/c52-45-37-23-19-34(50(54)55)29-41(37)46(53)38(45)14-8-16-44-47-48(57-26-25-56-47)49(58-44)33-20-24-43-40(28-33)36-13-7-15-42(36)51(43)35-21-17-30(18-22-35)27-39(31-9-3-1-4-10-31)32-11-5-2-6-12-32/h1-6,8-12,14,16-24,27-29,36,42H,7,13,15,25-26H2,(H,54,55)/b16-8+,38-14-
InChIKeyMFDFBPXWKZZPDM-SCUOQUNDSA-N
MW779.91 g/mol
LogP11.28
Rot. Bonds8

About (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

(2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726814) has the molecular formula C50H37NO6S and a molecular weight of 779.91 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726814
Molecular FormulaC50H37NO6S
Molecular Weight779.91 g/mol
Exact Mass779.23
IUPAC Name(2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C\C=C\c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O
InChIInChI=1S/C50H37NO6S/c52-45-37-23-19-34(50(54)55)29-41(37)46(53)38(45)14-8-16-44-47-48(57-26-25-56-47)49(58-44)33-20-24-43-40(28-33)36-13-7-15-42(36)51(43)35-21-17-30(18-22-35)27-39(31-9-3-1-4-10-31)32-11-5-2-6-12-32/h1-6,8-12,14,16-24,27-29,36,42H,7,13,15,25-26H2,(H,54,55)/b16-8+,38-14-
InChIKeyMFDFBPXWKZZPDM-SCUOQUNDSA-N
XLogP11.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.91
LogP ≤ 511.28
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 (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726814) is (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C\C=C\c1sc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3c1OCCO3)C2=O.
What is the InChIKey of (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is MFDFBPXWKZZPDM-SCUOQUNDSA-N. The full InChI is InChI=1S/C50H37NO6S/c52-45-37-23-19-34(50(54)55)29-41(37)46(53)38(45)14-8-16-44-47-48(57-26-25-56-47)49(58-44)33-20-24-43-40(28-33)36-13-7-15-42(36)51(43)35-21-17-30(18-22-35)27-39(31-9-3-1-4-10-31)32-11-5-2-6-12-32/h1-6,8-12,14,16-24,27-29,36,42H,7,13,15,25-26H2,(H,54,55)/b16-8+,38-14-.
What are the key properties of (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
(2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 779.91 g/mol, XLogP of 11.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-[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]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).