(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one

C19H16N2O — CID 5425458

IUPAC(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
SMILESCCN1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C19H16N2O/c1-2-21-18-10-6-4-8-15(18)16(19(21)22)11-13-12-20-17-9-5-3-7-14(13)17/h3-12,20H,2H2,1H3/b16-11-
InChIKeyCDSCPVJLIYTTNQ-WJDWOHSUSA-N
MW288.35 g/mol
LogP4.07
Rot. Bonds2

About (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one

(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one (PubChem CID 5425458) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one.

Molecular Properties

Compound Name(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
PubChem CID5425458
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
SMILESCCN1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C19H16N2O/c1-2-21-18-10-6-4-8-15(18)16(19(21)22)11-13-12-20-17-9-5-3-7-14(13)17/h3-12,20H,2H2,1H3/b16-11-
InChIKeyCDSCPVJLIYTTNQ-WJDWOHSUSA-N
XLogP4.07
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one?
The IUPAC name of (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one (CID 5425458) is (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one.
What is the SMILES notation for (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one?
The canonical SMILES for (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one is CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one?
The InChIKey is CDSCPVJLIYTTNQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16N2O/c1-2-21-18-10-6-4-8-15(18)16(19(21)22)11-13-12-20-17-9-5-3-7-14(13)17/h3-12,20H,2H2,1H3/b16-11-.
What are the key properties of (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one?
(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one has a molecular weight of 288.35 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one is sourced from PubChem (CID 5425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).