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

C48H35NO4S — CID 126726711

IUPAC(2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/C=C/c1ccc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s1)C2=O
InChIInChI=1S/C48H35NO4S/c50-46-38-24-19-34(48(52)53)29-42(38)47(51)39(46)15-7-13-36-23-26-45(54-36)33-20-25-44-41(28-33)37-14-8-16-43(37)49(44)35-21-17-30(18-22-35)27-40(31-9-3-1-4-10-31)32-11-5-2-6-12-32/h1-7,9-13,15,17-29,37,43H,8,14,16H2,(H,52,53)/b13-7+,39-15+
InChIKeyHBNWAZBCUGCNPA-BWUIOTJESA-N
MW721.88 g/mol
LogP11.51
Rot. Bonds8

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

(2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726711) has the molecular formula C48H35NO4S and a molecular weight of 721.88 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726711
Molecular FormulaC48H35NO4S
Molecular Weight721.88 g/mol
Exact Mass721.23
IUPAC Name(2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/C=C/c1ccc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s1)C2=O
InChIInChI=1S/C48H35NO4S/c50-46-38-24-19-34(48(52)53)29-42(38)47(51)39(46)15-7-13-36-23-26-45(54-36)33-20-25-44-41(28-33)37-14-8-16-43(37)49(44)35-21-17-30(18-22-35)27-40(31-9-3-1-4-10-31)32-11-5-2-6-12-32/h1-7,9-13,15,17-29,37,43H,8,14,16H2,(H,52,53)/b13-7+,39-15+
InChIKeyHBNWAZBCUGCNPA-BWUIOTJESA-N
XLogP11.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.88
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726711) is (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/C=C/c1ccc(-c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s1)C2=O.
What is the InChIKey of (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is HBNWAZBCUGCNPA-BWUIOTJESA-N. The full InChI is InChI=1S/C48H35NO4S/c50-46-38-24-19-34(48(52)53)29-42(38)47(51)39(46)15-7-13-36-23-26-45(54-36)33-20-25-44-41(28-33)37-14-8-16-43(37)49(44)35-21-17-30(18-22-35)27-40(31-9-3-1-4-10-31)32-11-5-2-6-12-32/h1-7,9-13,15,17-29,37,43H,8,14,16H2,(H,52,53)/b13-7+,39-15+.
What are the key properties of (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 721.88 g/mol, XLogP of 11.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).