(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one

C23H24BrN3O2 — CID 22042082

IUPAC(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCOc1ccc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2c1
InChIInChI=1S/C23H24BrN3O2/c1-3-27(4-2)9-10-29-18-6-8-21-15(12-18)11-17(25-21)14-20-19-13-16(24)5-7-22(19)26-23(20)28/h5-8,11-14,25H,3-4,9-10H2,1-2H3,(H,26,28)/b20-14-
InChIKeyCLHAWQLVAGJZPC-ZHZULCJRSA-N
MW454.37 g/mol
LogP5.14
Rot. Bonds7

About (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 22042082) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one
PubChem CID22042082
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCOc1ccc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2c1
InChIInChI=1S/C23H24BrN3O2/c1-3-27(4-2)9-10-29-18-6-8-21-15(12-18)11-17(25-21)14-20-19-13-16(24)5-7-22(19)26-23(20)28/h5-8,11-14,25H,3-4,9-10H2,1-2H3,(H,26,28)/b20-14-
InChIKeyCLHAWQLVAGJZPC-ZHZULCJRSA-N
XLogP5.14
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one (CID 22042082) is (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one is CCN(CC)CCOc1ccc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2c1.
What is the InChIKey of (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is CLHAWQLVAGJZPC-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-3-27(4-2)9-10-29-18-6-8-21-15(12-18)11-17(25-21)14-20-19-13-16(24)5-7-22(19)26-23(20)28/h5-8,11-14,25H,3-4,9-10H2,1-2H3,(H,26,28)/b20-14-.
What are the key properties of (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 454.37 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 22042082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).