(2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C38H27NO4S — CID 144980450

IUPAC(2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/C1C=C(c3ccc4c(c3)C3CCCC3N4c3ccc4c(c3)-c3ccccc3C4)S1)C2=O
InChIInChI=1S/C38H27NO4S/c40-36-28-12-9-23(38(42)43)16-31(28)37(41)32(36)18-25-19-35(44-25)22-10-13-34-30(15-22)27-6-3-7-33(27)39(34)24-11-8-21-14-20-4-1-2-5-26(20)29(21)17-24/h1-2,4-5,8-13,15-19,25,27,33H,3,6-7,14H2,(H,42,43)/b32-18+
InChIKeyQMVLJQIKMTYOCB-KCSSXMTESA-N
MW593.70 g/mol
LogP8.21
Rot. Bonds4

About (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 144980450) has the molecular formula C38H27NO4S and a molecular weight of 593.70 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID144980450
Molecular FormulaC38H27NO4S
Molecular Weight593.70 g/mol
Exact Mass593.17
IUPAC Name(2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/C1C=C(c3ccc4c(c3)C3CCCC3N4c3ccc4c(c3)-c3ccccc3C4)S1)C2=O
InChIInChI=1S/C38H27NO4S/c40-36-28-12-9-23(38(42)43)16-31(28)37(41)32(36)18-25-19-35(44-25)22-10-13-34-30(15-22)27-6-3-7-33(27)39(34)24-11-8-21-14-20-4-1-2-5-26(20)29(21)17-24/h1-2,4-5,8-13,15-19,25,27,33H,3,6-7,14H2,(H,42,43)/b32-18+
InChIKeyQMVLJQIKMTYOCB-KCSSXMTESA-N
XLogP8.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 58.21
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-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-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-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 144980450) is (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/C1C=C(c3ccc4c(c3)C3CCCC3N4c3ccc4c(c3)-c3ccccc3C4)S1)C2=O.
What is the InChIKey of (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is QMVLJQIKMTYOCB-KCSSXMTESA-N. The full InChI is InChI=1S/C38H27NO4S/c40-36-28-12-9-23(38(42)43)16-31(28)37(41)32(36)18-25-19-35(44-25)22-10-13-34-30(15-22)27-6-3-7-33(27)39(34)24-11-8-21-14-20-4-1-2-5-26(20)29(21)17-24/h1-2,4-5,8-13,15-19,25,27,33H,3,6-7,14H2,(H,42,43)/b32-18+.
What are the key properties of (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 593.70 g/mol, XLogP of 8.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(9H-fluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2H-thiet-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 144980450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).