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

C51H43NO5S — CID 126726755

IUPAC(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C51H43NO5S/c1-2-3-10-26-57-46-31-47(58-48(46)30-43-49(53)39-24-20-36(51(55)56)29-42(39)50(43)54)35-21-25-45-41(28-35)38-16-11-17-44(38)52(45)37-22-18-32(19-23-37)27-40(33-12-6-4-7-13-33)34-14-8-5-9-15-34/h4-9,12-15,18-25,27-31,38,44H,2-3,10-11,16-17,26H2,1H3,(H,55,56)/b43-30+
InChIKeyBFEJMJKQEDQVTQ-BJSJXSMNSA-N
MW781.97 g/mol
LogP12.52
Rot. Bonds12

About (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726755) has the molecular formula C51H43NO5S and a molecular weight of 781.97 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]-3-pentoxythiophen-2-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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726755
Molecular FormulaC51H43NO5S
Molecular Weight781.97 g/mol
Exact Mass781.29
IUPAC Name(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C51H43NO5S/c1-2-3-10-26-57-46-31-47(58-48(46)30-43-49(53)39-24-20-36(51(55)56)29-42(39)50(43)54)35-21-25-45-41(28-35)38-16-11-17-44(38)52(45)37-22-18-32(19-23-37)27-40(33-12-6-4-7-13-33)34-14-8-5-9-15-34/h4-9,12-15,18-25,27-31,38,44H,2-3,10-11,16-17,26H2,1H3,(H,55,56)/b43-30+
InChIKeyBFEJMJKQEDQVTQ-BJSJXSMNSA-N
XLogP12.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.97
LogP ≤ 512.52
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': 'Aliphatic_long_chain', '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]-3-pentoxythiophen-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-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726755) is (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-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]-3-pentoxythiophen-2-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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCCCCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is BFEJMJKQEDQVTQ-BJSJXSMNSA-N. The full InChI is InChI=1S/C51H43NO5S/c1-2-3-10-26-57-46-31-47(58-48(46)30-43-49(53)39-24-20-36(51(55)56)29-42(39)50(43)54)35-21-25-45-41(28-35)38-16-11-17-44(38)52(45)37-22-18-32(19-23-37)27-40(33-12-6-4-7-13-33)34-14-8-5-9-15-34/h4-9,12-15,18-25,27-31,38,44H,2-3,10-11,16-17,26H2,1H3,(H,55,56)/b43-30+.
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]-3-pentoxythiophen-2-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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 781.97 g/mol, XLogP of 12.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).