5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one

C24H24ClN5O2 — CID 66772402

IUPAC5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN1CCC(N(C)c2cncc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)n2)CC1
InChIInChI=1S/C24H24ClN5O2/c1-29-9-7-16(8-10-29)30(2)23-14-26-13-21(27-23)22-6-4-17(32-22)12-19-18-11-15(25)3-5-20(18)28-24(19)31/h3-6,11-14,16H,7-10H2,1-2H3,(H,28,31)
InChIKeyODWFWAANFAVOIP-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.41
Rot. Bonds4

About 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one

5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one (PubChem CID 66772402) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one
PubChem CID66772402
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one
SMILESCN1CCC(N(C)c2cncc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)n2)CC1
InChIInChI=1S/C24H24ClN5O2/c1-29-9-7-16(8-10-29)30(2)23-14-26-13-21(27-23)22-6-4-17(32-22)12-19-18-11-15(25)3-5-20(18)28-24(19)31/h3-6,11-14,16H,7-10H2,1-2H3,(H,28,31)
InChIKeyODWFWAANFAVOIP-UHFFFAOYSA-N
XLogP4.41
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one (CID 66772402) is 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one is CN1CCC(N(C)c2cncc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)n2)CC1.
What is the InChIKey of 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is ODWFWAANFAVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-29-9-7-16(8-10-29)30(2)23-14-26-13-21(27-23)22-6-4-17(32-22)12-19-18-11-15(25)3-5-20(18)28-24(19)31/h3-6,11-14,16H,7-10H2,1-2H3,(H,28,31).
What are the key properties of 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one?
5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 449.94 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[5-[6-[methyl-(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]furan-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 66772402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).