(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

C46H31NO4 — CID 135219308

IUPAC(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
SMILESO=C(O)c1ccc2c3c(ccc2c1)C(=O)/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C2c4ccccc4-c4ccccc42)cc1)C3=O
InChIInChI=1S/C46H31NO4/c48-44-37-20-15-28-25-29(46(50)51)16-19-31(28)43(37)45(49)40(44)24-27-14-21-42-39(23-27)36-10-5-11-41(36)47(42)30-17-12-26(13-18-30)22-38-34-8-3-1-6-32(34)33-7-2-4-9-35(33)38/h1-4,6-9,12-25,36,41H,5,10-11H2,(H,50,51)/b40-24+
InChIKeyFSJUTZGZJQTQLK-BKATUZMVSA-N
MW661.76 g/mol
LogP10.36
Rot. Bonds4

About (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

(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 (PubChem CID 135219308) has the molecular formula C46H31NO4 and a molecular weight of 661.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135219308
Molecular FormulaC46H31NO4
Molecular Weight661.76 g/mol
Exact Mass661.23
IUPAC Name(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
SMILESO=C(O)c1ccc2c3c(ccc2c1)C(=O)/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C2c4ccccc4-c4ccccc42)cc1)C3=O
InChIInChI=1S/C46H31NO4/c48-44-37-20-15-28-25-29(46(50)51)16-19-31(28)43(37)45(49)40(44)24-27-14-21-42-39(23-27)36-10-5-11-41(36)47(42)30-17-12-26(13-18-30)22-38-34-8-3-1-6-32(34)33-7-2-4-9-35(33)38/h1-4,6-9,12-25,36,41H,5,10-11H2,(H,50,51)/b40-24+
InChIKeyFSJUTZGZJQTQLK-BKATUZMVSA-N
XLogP10.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (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 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-[[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1ccc2c3c(ccc2c1)C(=O)/C(=C\c1ccc2c(c1)C1CCCC1N2c1ccc(C=C2c4ccccc4-c4ccccc42)cc1)C3=O.
What is the InChIKey of (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?
The InChIKey is FSJUTZGZJQTQLK-BKATUZMVSA-N. The full InChI is InChI=1S/C46H31NO4/c48-44-37-20-15-28-25-29(46(50)51)16-19-31(28)43(37)45(49)40(44)24-27-14-21-42-39(23-27)36-10-5-11-41(36)47(42)30-17-12-26(13-18-30)22-38-34-8-3-1-6-32(34)33-7-2-4-9-35(33)38/h1-4,6-9,12-25,36,41H,5,10-11H2,(H,50,51)/b40-24+.
What are the key properties of (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?
(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 has a molecular weight of 661.76 g/mol, XLogP of 10.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135219308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).