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

C47H35NO5S — CID 126732609

IUPAC(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C47H35NO5S/c1-53-42-27-43(54-44(42)26-39-45(49)35-21-17-32(47(51)52)25-38(35)46(39)50)31-18-22-41-37(24-31)34-13-8-14-40(34)48(41)33-19-15-28(16-20-33)23-36(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,15-27,34,40H,8,13-14H2,1H3,(H,51,52)/b39-26+
InChIKeyUZFOXZXXGNTCBN-JBFMKSPFSA-N
MW725.87 g/mol
LogP10.96
Rot. Bonds8

About (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126732609) has the molecular formula C47H35NO5S and a molecular weight of 725.87 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-methoxythiophen-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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126732609
Molecular FormulaC47H35NO5S
Molecular Weight725.87 g/mol
Exact Mass725.22
IUPAC Name(2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C47H35NO5S/c1-53-42-27-43(54-44(42)26-39-45(49)35-21-17-32(47(51)52)25-38(35)46(39)50)31-18-22-41-37(24-31)34-13-8-14-40(34)48(41)33-19-15-28(16-20-33)23-36(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,15-27,34,40H,8,13-14H2,1H3,(H,51,52)/b39-26+
InChIKeyUZFOXZXXGNTCBN-JBFMKSPFSA-N
XLogP10.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 510.96
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': '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-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126732609) is (2E)-2-[[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methoxythiophen-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-methoxythiophen-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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is COc1cc(-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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is UZFOXZXXGNTCBN-JBFMKSPFSA-N. The full InChI is InChI=1S/C47H35NO5S/c1-53-42-27-43(54-44(42)26-39-45(49)35-21-17-32(47(51)52)25-38(35)46(39)50)31-18-22-41-37(24-31)34-13-8-14-40(34)48(41)33-19-15-28(16-20-33)23-36(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,15-27,34,40H,8,13-14H2,1H3,(H,51,52)/b39-26+.
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-methoxythiophen-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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 725.87 g/mol, XLogP of 10.96, 8 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-methoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126732609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).