(3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one

C23H27ClN2O2 — CID 71452400

IUPAC(3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H27ClN2O2/c1-3-26(4-2)13-5-6-14-28-19-10-7-17(8-11-19)15-21-20-16-18(24)9-12-22(20)25-23(21)27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,27)/b21-15-
InChIKeyJNJFENNJJNDBIK-QNGOZBTKSA-N
MW398.93 g/mol
LogP5.33
Rot. Bonds9

About (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one

(3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 71452400) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID71452400
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name(3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H27ClN2O2/c1-3-26(4-2)13-5-6-14-28-19-10-7-17(8-11-19)15-21-20-16-18(24)9-12-22(20)25-23(21)27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,27)/b21-15-
InChIKeyJNJFENNJJNDBIK-QNGOZBTKSA-N
XLogP5.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one (CID 71452400) is (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one is CCN(CC)CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is JNJFENNJJNDBIK-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-3-26(4-2)13-5-6-14-28-19-10-7-17(8-11-19)15-21-20-16-18(24)9-12-22(20)25-23(21)27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,27)/b21-15-.
What are the key properties of (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 398.93 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-chloro-3-[[4-[4-(diethylamino)butoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 71452400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).