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

C26H23N3O3 — CID 66802336

IUPAC3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccnc(OC)c1
InChIInChI=1S/C26H23N3O3/c1-3-22(19-12-13-27-24(15-19)32-2)26(20-9-10-23-21(14-20)16-28-29-23)18-7-4-17(5-8-18)6-11-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZRELOBDBCZWUOK-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.43
Rot. Bonds7

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

3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802336) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802336
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccnc(OC)c1
InChIInChI=1S/C26H23N3O3/c1-3-22(19-12-13-27-24(15-19)32-2)26(20-9-10-23-21(14-20)16-28-29-23)18-7-4-17(5-8-18)6-11-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZRELOBDBCZWUOK-UHFFFAOYSA-N
XLogP5.43
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(3-methoxypropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66803330
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 123557920

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802336) is 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccnc(OC)c1.
What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is ZRELOBDBCZWUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-22(19-12-13-27-24(15-19)32-2)26(20-9-10-23-21(14-20)16-28-29-23)18-7-4-17(5-8-18)6-11-25(30)31/h4-16H,3H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 425.49 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).