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

C43H37NO4S — CID 144980460

IUPAC(2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid
SMILESCS1(C)(=O)/C(=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)C(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C43H37NO4S/c1-49(2,48)40-23-19-32(43(46)47)27-37(40)42(45)41(49)26-29-18-22-39-36(25-29)34-14-9-15-38(34)44(39)33-20-16-28(17-21-33)24-35(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,16-27,34,38H,9,14-15H2,1-2H3,(H,46,47)/b41-26+
InChIKeyJUJBVQNMJIQWSJ-MMFILIDRSA-N
MW663.84 g/mol
LogP9.44
Rot. Bonds6

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

(2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid (PubChem CID 144980460) has the molecular formula C43H37NO4S and a molecular weight of 663.84 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid
PubChem CID144980460
Molecular FormulaC43H37NO4S
Molecular Weight663.84 g/mol
Exact Mass663.24
IUPAC Name(2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid
SMILESCS1(C)(=O)/C(=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)C(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C43H37NO4S/c1-49(2,48)40-23-19-32(43(46)47)27-37(40)42(45)41(49)26-29-18-22-39-36(25-29)34-14-9-15-38(34)44(39)33-20-16-28(17-21-33)24-35(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,16-27,34,38H,9,14-15H2,1-2H3,(H,46,47)/b41-26+
InChIKeyJUJBVQNMJIQWSJ-MMFILIDRSA-N
XLogP9.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-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

Related Compounds

(2E)-2-[[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726713
(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 126726722
4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76790818
2-[(5Z)-5-[[(3aR,8bS)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 95710317
2-[(5Z)-5-[[(3aS,8bR)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 95710314
4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 58402453
4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde
CID 88529627
6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole
CID 58527897
5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 126726834
4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 123222178
N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline
CID 90065641
(2E)-2-[[4-[4-(fluoren-9-ylidenemethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxocyclopenta[a]naphthalene-7-carboxylic acid
CID 135219308

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid (CID 144980460) is (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid is CS1(C)(=O)/C(=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)C(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid?
The InChIKey is JUJBVQNMJIQWSJ-MMFILIDRSA-N. The full InChI is InChI=1S/C43H37NO4S/c1-49(2,48)40-23-19-32(43(46)47)27-37(40)42(45)41(49)26-29-18-22-39-36(25-29)34-14-9-15-38(34)44(39)33-20-16-28(17-21-33)24-35(30-10-5-3-6-11-30)31-12-7-4-8-13-31/h3-8,10-13,16-27,34,38H,9,14-15H2,1-2H3,(H,46,47)/b41-26+.
What are the key properties of (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid?
(2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid has a molecular weight of 663.84 g/mol, XLogP of 9.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,1-dimethyl-1,3-dioxo-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 144980460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).