(3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one

C29H30ClN3O3 — CID 137484050

IUPAC(3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc2/C1=C/C1=CC(C2CCCCC2)=NCO1
InChIInChI=1S/C29H30ClN3O3/c30-26-17-28-24(16-23(26)19-6-8-21(9-7-19)33-10-12-35-13-11-33)25(29(34)32-28)14-22-15-27(31-18-36-22)20-4-2-1-3-5-20/h6-9,14-17,20H,1-5,10-13,18H2,(H,32,34)/b25-14-
InChIKeyXYTHRPHDPXJKRI-QFEZKATASA-N
MW504.03 g/mol
LogP6.07
Rot. Bonds4

About (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one

(3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one (PubChem CID 137484050) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one
PubChem CID137484050
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name(3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc2/C1=C/C1=CC(C2CCCCC2)=NCO1
InChIInChI=1S/C29H30ClN3O3/c30-26-17-28-24(16-23(26)19-6-8-21(9-7-19)33-10-12-35-13-11-33)25(29(34)32-28)14-22-15-27(31-18-36-22)20-4-2-1-3-5-20/h6-9,14-17,20H,1-5,10-13,18H2,(H,32,34)/b25-14-
InChIKeyXYTHRPHDPXJKRI-QFEZKATASA-N
XLogP6.07
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one?
The IUPAC name of (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one (CID 137484050) is (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one is O=C1Nc2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)cc2/C1=C/C1=CC(C2CCCCC2)=NCO1.
What is the InChIKey of (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one?
The InChIKey is XYTHRPHDPXJKRI-QFEZKATASA-N. The full InChI is InChI=1S/C29H30ClN3O3/c30-26-17-28-24(16-23(26)19-6-8-21(9-7-19)33-10-12-35-13-11-33)25(29(34)32-28)14-22-15-27(31-18-36-22)20-4-2-1-3-5-20/h6-9,14-17,20H,1-5,10-13,18H2,(H,32,34)/b25-14-.
What are the key properties of (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one?
(3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one has a molecular weight of 504.03 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(4-cyclohexyl-2H-1,3-oxazin-6-yl)methylidene]-5-(4-morpholin-4-ylphenyl)-1H-indol-2-one is sourced from PubChem (CID 137484050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).