5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione

C34H29NO4 — CID 89068646

IUPAC5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(C)/C(=C\C=C2C(=O)OC(C3=CC=CC3)(c3ccccc3)OC2=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H29NO4/c1-33(2)28-19-11-12-20-29(28)35(23-24-13-5-3-6-14-24)30(33)22-21-27-31(36)38-34(39-32(27)37,26-17-9-10-18-26)25-15-7-4-8-16-25/h3-17,19-22H,18,23H2,1-2H3/b27-21-,30-22+
InChIKeyNOELBTYTOHNMSU-FWGTZXQUSA-N
MW515.61 g/mol
LogP6.63
Rot. Bonds5

About 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione

5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 89068646) has the molecular formula C34H29NO4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID89068646
Molecular FormulaC34H29NO4
Molecular Weight515.61 g/mol
Exact Mass515.21
IUPAC Name5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(C)/C(=C\C=C2C(=O)OC(C3=CC=CC3)(c3ccccc3)OC2=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H29NO4/c1-33(2)28-19-11-12-20-29(28)35(23-24-13-5-3-6-14-24)30(33)22-21-27-31(36)38-34(39-32(27)37,26-17-9-10-18-26)25-15-7-4-8-16-25/h3-17,19-22H,18,23H2,1-2H3/b27-21-,30-22+
InChIKeyNOELBTYTOHNMSU-FWGTZXQUSA-N
XLogP6.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione (CID 89068646) is 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione is CC1(C)/C(=C\C=C2C(=O)OC(C3=CC=CC3)(c3ccccc3)OC2=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is NOELBTYTOHNMSU-FWGTZXQUSA-N. The full InChI is InChI=1S/C34H29NO4/c1-33(2)28-19-11-12-20-29(28)35(23-24-13-5-3-6-14-24)30(33)22-21-27-31(36)38-34(39-32(27)37,26-17-9-10-18-26)25-15-7-4-8-16-25/h3-17,19-22H,18,23H2,1-2H3/b27-21-,30-22+.
What are the key properties of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione?
5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 515.61 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 89068646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).