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

C47H37NO4S2 — CID 126726714

IUPAC(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCc1cc(-c2sc(-c3ccc4c(c3)C3CCCC3N4c3ccc4c(c3)-c3ccccc3C4(C)C)cc2C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C47H37NO4S2/c1-24-18-42(53-40(24)23-35-43(49)31-15-12-27(46(51)52)21-34(31)44(35)50)45-25(2)19-41(54-45)26-13-17-39-33(20-26)30-9-7-11-38(30)48(39)28-14-16-37-32(22-28)29-8-5-6-10-36(29)47(37,3)4/h5-6,8,10,12-23,30,38H,7,9,11H2,1-4H3,(H,51,52)/b35-23+
InChIKeyUJPNCSBNMHMTIQ-QCFMCPCVSA-N
MW743.95 g/mol
LogP12.02
Rot. Bonds5

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

(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726714) has the molecular formula C47H37NO4S2 and a molecular weight of 743.95 g/mol. Its IUPAC name is (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726714
Molecular FormulaC47H37NO4S2
Molecular Weight743.95 g/mol
Exact Mass743.22
IUPAC Name(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCc1cc(-c2sc(-c3ccc4c(c3)C3CCCC3N4c3ccc4c(c3)-c3ccccc3C4(C)C)cc2C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C47H37NO4S2/c1-24-18-42(53-40(24)23-35-43(49)31-15-12-27(46(51)52)21-34(31)44(35)50)45-25(2)19-41(54-45)26-13-17-39-33(20-26)30-9-7-11-38(30)48(39)28-14-16-37-32(22-28)29-8-5-6-10-36(29)47(37,3)4/h5-6,8,10,12-23,30,38H,7,9,11H2,1-4H3,(H,51,52)/b35-23+
InChIKeyUJPNCSBNMHMTIQ-QCFMCPCVSA-N
XLogP12.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 512.02
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'}

Analyze (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726714) is (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is Cc1cc(-c2sc(-c3ccc4c(c3)C3CCCC3N4c3ccc4c(c3)-c3ccccc3C4(C)C)cc2C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is UJPNCSBNMHMTIQ-QCFMCPCVSA-N. The full InChI is InChI=1S/C47H37NO4S2/c1-24-18-42(53-40(24)23-35-43(49)31-15-12-27(46(51)52)21-34(31)44(35)50)45-25(2)19-41(54-45)26-13-17-39-33(20-26)30-9-7-11-38(30)48(39)28-14-16-37-32(22-28)29-8-5-6-10-36(29)47(37,3)4/h5-6,8,10,12-23,30,38H,7,9,11H2,1-4H3,(H,51,52)/b35-23+.
What are the key properties of (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 743.95 g/mol, XLogP of 12.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).