(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C42H31NO6S — CID 142314876

IUPAC(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCOc1c(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)ccc2c1sc1c(OC)c(N3c4ccc(-c5ccccc5)cc4C4CCCC43)ccc12
InChIInChI=1S/C42H31NO6S/c1-48-38-24(20-32-36(44)27-14-12-25(42(46)47)21-31(27)37(32)45)11-15-28-29-16-18-35(39(49-2)41(29)50-40(28)38)43-33-10-6-9-26(33)30-19-23(13-17-34(30)43)22-7-4-3-5-8-22/h3-5,7-8,11-21,26,33H,6,9-10H2,1-2H3,(H,46,47)/b32-20+
InChIKeyJFYPMWDUFBMPQD-UZWMFBFFSA-N
MW677.78 g/mol
LogP9.69
Rot. Bonds6

About (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314876) has the molecular formula C42H31NO6S and a molecular weight of 677.78 g/mol. Its IUPAC name is (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID142314876
Molecular FormulaC42H31NO6S
Molecular Weight677.78 g/mol
Exact Mass677.19
IUPAC Name(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCOc1c(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)ccc2c1sc1c(OC)c(N3c4ccc(-c5ccccc5)cc4C4CCCC43)ccc12
InChIInChI=1S/C42H31NO6S/c1-48-38-24(20-32-36(44)27-14-12-25(42(46)47)21-31(27)37(32)45)11-15-28-29-16-18-35(39(49-2)41(29)50-40(28)38)43-33-10-6-9-26(33)30-19-23(13-17-34(30)43)22-7-4-3-5-8-22/h3-5,7-8,11-21,26,33H,6,9-10H2,1-2H3,(H,46,47)/b32-20+
InChIKeyJFYPMWDUFBMPQD-UZWMFBFFSA-N
XLogP9.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 59.69
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-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-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-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314876) is (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is COc1c(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)ccc2c1sc1c(OC)c(N3c4ccc(-c5ccccc5)cc4C4CCCC43)ccc12.
What is the InChIKey of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is JFYPMWDUFBMPQD-UZWMFBFFSA-N. The full InChI is InChI=1S/C42H31NO6S/c1-48-38-24(20-32-36(44)27-14-12-25(42(46)47)21-31(27)37(32)45)11-15-28-29-16-18-35(39(49-2)41(29)50-40(28)38)43-33-10-6-9-26(33)30-19-23(13-17-34(30)43)22-7-4-3-5-8-22/h3-5,7-8,11-21,26,33H,6,9-10H2,1-2H3,(H,46,47)/b32-20+.
What are the key properties of (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 677.78 g/mol, XLogP of 9.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4,6-dimethoxy-7-(7-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).