(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one

C31H32N2O2 — CID 126210887

IUPAC(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3cc(C)ccc3C(C)C)c3ccccc23)c2ccccc21
InChIInChI=1S/C31H32N2O2/c1-5-33-29-13-9-7-11-26(29)27(31(33)34)19-23-20-32(28-12-8-6-10-25(23)28)16-17-35-30-18-22(4)14-15-24(30)21(2)3/h6-15,18-21H,5,16-17H2,1-4H3/b27-19+
InChIKeyJIBNCFRFMDUDKE-ZXVVBBHZSA-N
MW464.61 g/mol
LogP7.06
Rot. Bonds7

About (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one

(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one (PubChem CID 126210887) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one
PubChem CID126210887
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C/c2cn(CCOc3cc(C)ccc3C(C)C)c3ccccc23)c2ccccc21
InChIInChI=1S/C31H32N2O2/c1-5-33-29-13-9-7-11-26(29)27(31(33)34)19-23-20-32(28-12-8-6-10-25(23)28)16-17-35-30-18-22(4)14-15-24(30)21(2)3/h6-15,18-21H,5,16-17H2,1-4H3/b27-19+
InChIKeyJIBNCFRFMDUDKE-ZXVVBBHZSA-N
XLogP7.06
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', '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)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one?
The IUPAC name of (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one (CID 126210887) is (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one?
The canonical SMILES for (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one is CCN1C(=O)/C(=C/c2cn(CCOc3cc(C)ccc3C(C)C)c3ccccc23)c2ccccc21.
What is the InChIKey of (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one?
The InChIKey is JIBNCFRFMDUDKE-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-5-33-29-13-9-7-11-26(29)27(31(33)34)19-23-20-32(28-12-8-6-10-25(23)28)16-17-35-30-18-22(4)14-15-24(30)21(2)3/h6-15,18-21H,5,16-17H2,1-4H3/b27-19+.
What are the key properties of (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one?
(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one has a molecular weight of 464.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one is sourced from PubChem (CID 126210887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).