(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one

C23H24N4OS — CID 90452895

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)[nH]1
InChIInChI=1S/C23H24N4OS/c1-13-9-14(2)25-20(13)11-18-17-10-16(3-4-19(17)26-22(18)28)21-12-29-23(27-21)15-5-7-24-8-6-15/h3-4,9-12,15,24-25H,5-8H2,1-2H3,(H,26,28)/b18-11-
InChIKeyISDRBJIUTNDFDB-WQRHYEAKSA-N
MW404.54 g/mol
LogP4.71
Rot. Bonds3

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 90452895) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one
PubChem CID90452895
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)[nH]1
InChIInChI=1S/C23H24N4OS/c1-13-9-14(2)25-20(13)11-18-17-10-16(3-4-19(17)26-22(18)28)21-12-29-23(27-21)15-5-7-24-8-6-15/h3-4,9-12,15,24-25H,5-8H2,1-2H3,(H,26,28)/b18-11-
InChIKeyISDRBJIUTNDFDB-WQRHYEAKSA-N
XLogP4.71
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 90452895) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one?
The InChIKey is ISDRBJIUTNDFDB-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-13-9-14(2)25-20(13)11-18-17-10-16(3-4-19(17)26-22(18)28)21-12-29-23(27-21)15-5-7-24-8-6-15/h3-4,9-12,15,24-25H,5-8H2,1-2H3,(H,26,28)/b18-11-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 404.54 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 90452895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).