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

C29H23NO4S — CID 126726710

IUPAC(2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCSc1cccc(N2c3ccc(/C=C4\C(=O)c5ccc(C(=O)O)cc5C4=O)cc3C3CCCC32)c1
InChIInChI=1S/C29H23NO4S/c1-35-19-5-2-4-18(15-19)30-25-7-3-6-20(25)22-12-16(8-11-26(22)30)13-24-27(31)21-10-9-17(29(33)34)14-23(21)28(24)32/h2,4-5,8-15,20,25H,3,6-7H2,1H3,(H,33,34)/b24-13+
InChIKeyRDDGCVPVBMKMPX-ZMOGYAJESA-N
MW481.57 g/mol
LogP6.36
Rot. Bonds4

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

(2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726710) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726710
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name(2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCSc1cccc(N2c3ccc(/C=C4\C(=O)c5ccc(C(=O)O)cc5C4=O)cc3C3CCCC32)c1
InChIInChI=1S/C29H23NO4S/c1-35-19-5-2-4-18(15-19)30-25-7-3-6-20(25)22-12-16(8-11-26(22)30)13-24-27(31)21-10-9-17(29(33)34)14-23(21)28(24)32/h2,4-5,8-15,20,25H,3,6-7H2,1H3,(H,33,34)/b24-13+
InChIKeyRDDGCVPVBMKMPX-ZMOGYAJESA-N
XLogP6.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.36
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-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-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-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726710) is (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CSc1cccc(N2c3ccc(/C=C4\C(=O)c5ccc(C(=O)O)cc5C4=O)cc3C3CCCC32)c1.
What is the InChIKey of (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is RDDGCVPVBMKMPX-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H23NO4S/c1-35-19-5-2-4-18(15-19)30-25-7-3-6-20(25)22-12-16(8-11-26(22)30)13-24-27(31)21-10-9-17(29(33)34)14-23(21)28(24)32/h2,4-5,8-15,20,25H,3,6-7H2,1H3,(H,33,34)/b24-13+.
What are the key properties of (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 481.57 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(3-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).