(3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one

C30H26N2O4 — CID 166059494

IUPAC(3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one
SMILESCCn1c(C2=C/C(=C3/C=C(c4c(C)c5ccccc5n4CC)OC3=O)C(=O)O2)c(C)c2ccccc21
InChIInChI=1S/C30H26N2O4/c1-5-31-23-13-9-7-11-19(23)17(3)27(31)25-15-21(29(33)35-25)22-16-26(36-30(22)34)28-18(4)20-12-8-10-14-24(20)32(28)6-2/h7-16H,5-6H2,1-4H3/b22-21+
InChIKeyAVEZNBCZCCNJGJ-QURGRASLSA-N
MW478.55 g/mol
LogP6.04
Rot. Bonds4

About (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one

(3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one (PubChem CID 166059494) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one
PubChem CID166059494
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name(3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one
SMILESCCn1c(C2=C/C(=C3/C=C(c4c(C)c5ccccc5n4CC)OC3=O)C(=O)O2)c(C)c2ccccc21
InChIInChI=1S/C30H26N2O4/c1-5-31-23-13-9-7-11-19(23)17(3)27(31)25-15-21(29(33)35-25)22-16-26(36-30(22)34)28-18(4)20-12-8-10-14-24(20)32(28)6-2/h7-16H,5-6H2,1-4H3/b22-21+
InChIKeyAVEZNBCZCCNJGJ-QURGRASLSA-N
XLogP6.04
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one?
The IUPAC name of (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one (CID 166059494) is (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one?
The canonical SMILES for (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one is CCn1c(C2=C/C(=C3/C=C(c4c(C)c5ccccc5n4CC)OC3=O)C(=O)O2)c(C)c2ccccc21.
What is the InChIKey of (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one?
The InChIKey is AVEZNBCZCCNJGJ-QURGRASLSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-5-31-23-13-9-7-11-19(23)17(3)27(31)25-15-21(29(33)35-25)22-16-26(36-30(22)34)28-18(4)20-12-8-10-14-24(20)32(28)6-2/h7-16H,5-6H2,1-4H3/b22-21+.
What are the key properties of (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one?
(3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one has a molecular weight of 478.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(1-ethyl-3-methylindol-2-yl)-3-[5-(1-ethyl-3-methylindol-2-yl)-2-oxofuran-3-ylidene]furan-2-one is sourced from PubChem (CID 166059494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).