(3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one

C28H25N3O4 — CID 177410207

IUPAC(3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one
SMILESCCN(CC)c1ccc2cc(-c3ccc(CO/N=C4/C(=O)Nc5ccccc54)cc3)c(=O)oc2c1
InChIInChI=1S/C28H25N3O4/c1-3-31(4-2)21-14-13-20-15-23(28(33)35-25(20)16-21)19-11-9-18(10-12-19)17-34-30-26-22-7-5-6-8-24(22)29-27(26)32/h5-16H,3-4,17H2,1-2H3,(H,29,30,32)
InChIKeyZHKSEZUDVQUJTL-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.18
Rot. Bonds7

About (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one

(3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one (PubChem CID 177410207) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one
PubChem CID177410207
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one
SMILESCCN(CC)c1ccc2cc(-c3ccc(CO/N=C4/C(=O)Nc5ccccc54)cc3)c(=O)oc2c1
InChIInChI=1S/C28H25N3O4/c1-3-31(4-2)21-14-13-20-15-23(28(33)35-25(20)16-21)19-11-9-18(10-12-19)17-34-30-26-22-7-5-6-8-24(22)29-27(26)32/h5-16H,3-4,17H2,1-2H3,(H,29,30,32)
InChIKeyZHKSEZUDVQUJTL-UHFFFAOYSA-N
XLogP5.18
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one (CID 177410207) is (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one is CCN(CC)c1ccc2cc(-c3ccc(CO/N=C4/C(=O)Nc5ccccc54)cc3)c(=O)oc2c1.
What is the InChIKey of (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one?
The InChIKey is ZHKSEZUDVQUJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-3-31(4-2)21-14-13-20-15-23(28(33)35-25(20)16-21)19-11-9-18(10-12-19)17-34-30-26-22-7-5-6-8-24(22)29-27(26)32/h5-16H,3-4,17H2,1-2H3,(H,29,30,32).
What are the key properties of (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one?
(3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one has a molecular weight of 467.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]methoxyimino]-1H-indol-2-one is sourced from PubChem (CID 177410207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).