(3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one

C33H23BrCl2N4O4 — CID 159848133

IUPAC(3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN(C)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)o2)cn1.O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(Br)o1
InChIInChI=1S/C20H16ClN3O2.C13H7BrClNO2/c1-24(2)19-8-3-12(11-22-19)18-7-5-14(26-18)10-16-15-9-13(21)4-6-17(15)23-20(16)25;14-12-4-2-8(18-12)6-10-9-5-7(15)1-3-11(9)16-13(10)17/h3-11H,1-2H3,(H,23,25);1-6H,(H,16,17)/b16-10-;10-6-
InChIKeyNPOPTSSHFXZUNY-PNNZIEPOSA-N
MW690.38 g/mol
LogP8.74
Rot. Bonds4

About (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one

(3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 159848133) has the molecular formula C33H23BrCl2N4O4 and a molecular weight of 690.38 g/mol. Its IUPAC name is (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID159848133
Molecular FormulaC33H23BrCl2N4O4
Molecular Weight690.38 g/mol
Exact Mass688.03
IUPAC Name(3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN(C)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)o2)cn1.O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(Br)o1
InChIInChI=1S/C20H16ClN3O2.C13H7BrClNO2/c1-24(2)19-8-3-12(11-22-19)18-7-5-14(26-18)10-16-15-9-13(21)4-6-17(15)23-20(16)25;14-12-4-2-8(18-12)6-10-9-5-7(15)1-3-11(9)16-13(10)17/h3-11H,1-2H3,(H,23,25);1-6H,(H,16,17)/b16-10-;10-6-
InChIKeyNPOPTSSHFXZUNY-PNNZIEPOSA-N
XLogP8.74
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.38
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one (CID 159848133) is (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one is CN(C)c1ccc(-c2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)o2)cn1.O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(Br)o1.
What is the InChIKey of (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is NPOPTSSHFXZUNY-PNNZIEPOSA-N. The full InChI is InChI=1S/C20H16ClN3O2.C13H7BrClNO2/c1-24(2)19-8-3-12(11-22-19)18-7-5-14(26-18)10-16-15-9-13(21)4-6-17(15)23-20(16)25;14-12-4-2-8(18-12)6-10-9-5-7(15)1-3-11(9)16-13(10)17/h3-11H,1-2H3,(H,23,25);1-6H,(H,16,17)/b16-10-;10-6-.
What are the key properties of (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one?
(3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 690.38 g/mol, XLogP of 8.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-bromofuran-2-yl)methylidene]-5-chloro-1H-indol-2-one;(3Z)-5-chloro-3-[[5-[6-(dimethylamino)-3-pyridinyl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 159848133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).