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

C27H24N2O3 — CID 66793245

IUPAC3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(OC)cc1
InChIInChI=1S/C27H24N2O3/c1-3-24(19-9-12-23(32-2)13-10-19)27(21-11-14-25-22(16-21)17-28-29-25)20-7-4-18(5-8-20)6-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-6?,27-24+
InChIKeyUFUSGJQEDZTQBO-TWAKHZCASA-N
MW424.50 g/mol
LogP6.04
Rot. Bonds7

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

3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793245) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66793245
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(OC)cc1
InChIInChI=1S/C27H24N2O3/c1-3-24(19-9-12-23(32-2)13-10-19)27(21-11-14-25-22(16-21)17-28-29-25)20-7-4-18(5-8-20)6-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-6?,27-24+
InChIKeyUFUSGJQEDZTQBO-TWAKHZCASA-N
XLogP6.04
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658
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
(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
3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802336
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169
(E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123873145
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793245) is 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(OC)cc1.
What is the InChIKey of 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UFUSGJQEDZTQBO-TWAKHZCASA-N. The full InChI is InChI=1S/C27H24N2O3/c1-3-24(19-9-12-23(32-2)13-10-19)27(21-11-14-25-22(16-21)17-28-29-25)20-7-4-18(5-8-20)6-15-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b15-6?,27-24+.
What are the key properties of 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 424.50 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).