(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide

C24H26N4O5 — CID 67206797

IUPAC(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide
SMILESCOc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC
InChIInChI=1S/C24H26N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11,29H,13H2,1-5H3,(H,26,30)(H,27,28)/b16-8+
InChIKeyFCCMYBKAZCDQGX-LZYBPNLTSA-N
MW450.50 g/mol
LogP3.05
Rot. Bonds8

About (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide

(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide (PubChem CID 67206797) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide
PubChem CID67206797
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide
SMILESCOc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC
InChIInChI=1S/C24H26N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11,29H,13H2,1-5H3,(H,26,30)(H,27,28)/b16-8+
InChIKeyFCCMYBKAZCDQGX-LZYBPNLTSA-N
XLogP3.05
TPSA129.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide (CID 67206797) is (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide is COc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC.
What is the InChIKey of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide?
The InChIKey is FCCMYBKAZCDQGX-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-11,29H,13H2,1-5H3,(H,26,30)(H,27,28)/b16-8+.
What are the key properties of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide?
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enamide is sourced from PubChem (CID 67206797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).