(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid

C26H23N3O2 — CID 66802802

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccnc1C
InChIInChI=1S/C26H23N3O2/c1-3-22(23-5-4-14-27-17(23)2)26(20-11-12-24-21(15-20)16-28-29-24)19-9-6-18(7-10-19)8-13-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)/b13-8+,26-22+
InChIKeyHPOBSOONWTYNBZ-XXFINSALSA-N
MW409.49 g/mol
LogP5.73
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802802) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802802
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccnc1C
InChIInChI=1S/C26H23N3O2/c1-3-22(23-5-4-14-27-17(23)2)26(20-11-12-24-21(15-20)16-28-29-24)19-9-6-18(7-10-19)8-13-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)/b13-8+,26-22+
InChIKeyHPOBSOONWTYNBZ-XXFINSALSA-N
XLogP5.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802802) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccnc1C.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HPOBSOONWTYNBZ-XXFINSALSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-3-22(23-5-4-14-27-17(23)2)26(20-11-12-24-21(15-20)16-28-29-24)19-9-6-18(7-10-19)8-13-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)/b13-8+,26-22+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 409.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).