(3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one

C26H23N3OS — CID 90452941

IUPAC(3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3csc(C4CCCCC4)n3)cc2/C1=C/c1cc2ccccc2[nH]1
InChIInChI=1S/C26H23N3OS/c30-25-21(14-19-12-17-8-4-5-9-22(17)27-19)20-13-18(10-11-23(20)28-25)24-15-31-26(29-24)16-6-2-1-3-7-16/h4-5,8-16,27H,1-3,6-7H2,(H,28,30)/b21-14-
InChIKeyLEDYAYPUQZJAHN-STZFKDTASA-N
MW425.56 g/mol
LogP6.83
Rot. Bonds3

About (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 90452941) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one
PubChem CID90452941
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name(3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(-c3csc(C4CCCCC4)n3)cc2/C1=C/c1cc2ccccc2[nH]1
InChIInChI=1S/C26H23N3OS/c30-25-21(14-19-12-17-8-4-5-9-22(17)27-19)20-13-18(10-11-23(20)28-25)24-15-31-26(29-24)16-6-2-1-3-7-16/h4-5,8-16,27H,1-3,6-7H2,(H,28,30)/b21-14-
InChIKeyLEDYAYPUQZJAHN-STZFKDTASA-N
XLogP6.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one with MolForge

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Related Compounds

tert-butyl 4-[4-[3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 123369918
(3Z)-5-(2-piperidin-4-yl-1,3-thiazol-4-yl)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one;hydrochloride
CID 127036917
2,4-dimethyl-5-[(Z)-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazol-4-yl]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 90455073
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
CID 85472327
5-[6-(cyclopentylamino)pyrazin-2-yl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 171662566
5-(2-cyclohexyl-1,3-thiazol-4-yl)-1,3-dihydroindol-2-one;bis(2-[(Z)-[5-(2-cyclohexyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[2-(diethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one);5-[2-(diethylamino)ethyl]-2-methoxy-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methanol;hydrochloride
CID 162006275
3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid
CID 65399902
4-(2-bromophenyl)-2-cyclohexyl-1,3-thiazole
CID 79831061
4-(2-bromophenyl)-2-cyclooctyl-1,3-thiazole
CID 80611391
(3Z)-5-(2-anilino-1,3-thiazol-4-yl)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889913
4-(2-cyclooctyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 80611927
2-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole
CID 114803011

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one (CID 90452941) is (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(-c3csc(C4CCCCC4)n3)cc2/C1=C/c1cc2ccccc2[nH]1.
What is the InChIKey of (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is LEDYAYPUQZJAHN-STZFKDTASA-N. The full InChI is InChI=1S/C26H23N3OS/c30-25-21(14-19-12-17-8-4-5-9-22(17)27-19)20-13-18(10-11-23(20)28-25)24-15-31-26(29-24)16-6-2-1-3-7-16/h4-5,8-16,27H,1-3,6-7H2,(H,28,30)/b21-14-.
What are the key properties of (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 425.56 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-cyclohexyl-1,3-thiazol-4-yl)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 90452941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).