(3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one

C19H20N2O — CID 155547682

IUPAC(3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one
SMILESCCC/C=C1/C(=O)Nc2ccc(Nc3ccc(C)cc3)cc21
InChIInChI=1S/C19H20N2O/c1-3-4-5-16-17-12-15(10-11-18(17)21-19(16)22)20-14-8-6-13(2)7-9-14/h5-12,20H,3-4H2,1-2H3,(H,21,22)/b16-5+
InChIKeyNTOJQKWYALAERZ-FZSIALSZSA-N
MW292.38 g/mol
LogP4.87
Rot. Bonds4

About (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one

(3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one (PubChem CID 155547682) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one
PubChem CID155547682
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one
SMILESCCC/C=C1/C(=O)Nc2ccc(Nc3ccc(C)cc3)cc21
InChIInChI=1S/C19H20N2O/c1-3-4-5-16-17-12-15(10-11-18(17)21-19(16)22)20-14-8-6-13(2)7-9-14/h5-12,20H,3-4H2,1-2H3,(H,21,22)/b16-5+
InChIKeyNTOJQKWYALAERZ-FZSIALSZSA-N
XLogP4.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one?
The IUPAC name of (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one (CID 155547682) is (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one?
The canonical SMILES for (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one is CCC/C=C1/C(=O)Nc2ccc(Nc3ccc(C)cc3)cc21.
What is the InChIKey of (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one?
The InChIKey is NTOJQKWYALAERZ-FZSIALSZSA-N. The full InChI is InChI=1S/C19H20N2O/c1-3-4-5-16-17-12-15(10-11-18(17)21-19(16)22)20-14-8-6-13(2)7-9-14/h5-12,20H,3-4H2,1-2H3,(H,21,22)/b16-5+.
What are the key properties of (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one?
(3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one has a molecular weight of 292.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-butylidene-5-(4-methylanilino)-1H-indol-2-one is sourced from PubChem (CID 155547682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).