(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide

C18H17N3O3 — CID 45376864

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc3c2cnn3C)cc1O
InChIInChI=1S/C18H17N3O3/c1-21-15-5-3-4-14(13(15)11-19-21)20-18(23)9-7-12-6-8-17(24-2)16(22)10-12/h3-11,22H,1-2H3,(H,20,23)/b9-7+
InChIKeyWXJYOKWPWWVYCW-VQHVLOKHSA-N
MW323.35 g/mol
LogP2.94
Rot. Bonds4

About (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide (PubChem CID 45376864) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide
PubChem CID45376864
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc3c2cnn3C)cc1O
InChIInChI=1S/C18H17N3O3/c1-21-15-5-3-4-14(13(15)11-19-21)20-18(23)9-7-12-6-8-17(24-2)16(22)10-12/h3-11,22H,1-2H3,(H,20,23)/b9-7+
InChIKeyWXJYOKWPWWVYCW-VQHVLOKHSA-N
XLogP2.94
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide (CID 45376864) is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cccc3c2cnn3C)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide?
The InChIKey is WXJYOKWPWWVYCW-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21-15-5-3-4-14(13(15)11-19-21)20-18(23)9-7-12-6-8-17(24-2)16(22)10-12/h3-11,22H,1-2H3,(H,20,23)/b9-7+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide?
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(1-methylindazol-4-yl)prop-2-enamide is sourced from PubChem (CID 45376864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).