(2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

C43H33NO4S — CID 126726791

IUPAC(2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)ccc21
InChIInChI=1S/C43H33NO4S/c1-43(2)35-11-4-3-8-28(35)32-23-26(15-18-36(32)43)44-37-12-6-9-29(37)33-21-24(14-19-38(33)44)39-20-16-27(49-39)7-5-10-31-40(45)30-17-13-25(42(47)48)22-34(30)41(31)46/h3-5,7-8,10-11,13-23,29,37H,6,9,12H2,1-2H3,(H,47,48)/b7-5+,31-10+
InChIKeyBVBRHPVKYSVZRU-PRJBOTPMSA-N
MW659.81 g/mol
LogP10.23
Rot. Bonds5

About (2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-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-(9,9-dimethylfluoren-3-yl)-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 126726791) has the molecular formula C43H33NO4S and a molecular weight of 659.81 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-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-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726791
Molecular FormulaC43H33NO4S
Molecular Weight659.81 g/mol
Exact Mass659.21
IUPAC Name(2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)ccc21
InChIInChI=1S/C43H33NO4S/c1-43(2)35-11-4-3-8-28(35)32-23-26(15-18-36(32)43)44-37-12-6-9-29(37)33-21-24(14-19-38(33)44)39-20-16-27(49-39)7-5-10-31-40(45)30-17-13-25(42(47)48)22-34(30)41(31)46/h3-5,7-8,10-11,13-23,29,37H,6,9,12H2,1-2H3,(H,47,48)/b7-5+,31-10+
InChIKeyBVBRHPVKYSVZRU-PRJBOTPMSA-N
XLogP10.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 510.23
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'}

Analyze (2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-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-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-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-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726791) is (2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-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-(9,9-dimethylfluoren-3-yl)-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-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is CC1(C)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)ccc21.
What is the InChIKey of (2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-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 BVBRHPVKYSVZRU-PRJBOTPMSA-N. The full InChI is InChI=1S/C43H33NO4S/c1-43(2)35-11-4-3-8-28(35)32-23-26(15-18-36(32)43)44-37-12-6-9-29(37)33-21-24(14-19-38(33)44)39-20-16-27(49-39)7-5-10-31-40(45)30-17-13-25(42(47)48)22-34(30)41(31)46/h3-5,7-8,10-11,13-23,29,37H,6,9,12H2,1-2H3,(H,47,48)/b7-5+,31-10+.
What are the key properties of (2E)-2-[(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-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-(9,9-dimethylfluoren-3-yl)-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 659.81 g/mol, XLogP of 10.23, 5 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-(9,9-dimethylfluoren-3-yl)-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 126726791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).