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

C25H20ClN3O2 — CID 66803137

IUPAC(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1Cl
InChIInChI=1S/C25H20ClN3O2/c1-2-20(21-11-12-27-15-22(21)26)25(18-8-9-23-19(13-18)14-28-29-23)17-6-3-16(4-7-17)5-10-24(30)31/h3-15H,2H2,1H3,(H,28,29)(H,30,31)/b10-5+,25-20+
InChIKeyYETVELOSHRLHDE-XELCXUBQSA-N
MW429.91 g/mol
LogP6.08
Rot. Bonds6

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

(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803137) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66803137
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1Cl
InChIInChI=1S/C25H20ClN3O2/c1-2-20(21-11-12-27-15-22(21)26)25(18-8-9-23-19(13-18)14-28-29-23)17-6-3-16(4-7-17)5-10-24(30)31/h3-15H,2H2,1H3,(H,28,29)(H,30,31)/b10-5+,25-20+
InChIKeyYETVELOSHRLHDE-XELCXUBQSA-N
XLogP6.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 56.08
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)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66803137) is (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccncc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is YETVELOSHRLHDE-XELCXUBQSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-2-20(21-11-12-27-15-22(21)26)25(18-8-9-23-19(13-18)14-28-29-23)17-6-3-16(4-7-17)5-10-24(30)31/h3-15H,2H2,1H3,(H,28,29)(H,30,31)/b10-5+,25-20+.
What are the key properties of (E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 429.91 g/mol, XLogP of 6.08, 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)-2-(3-chloro-4-pyridinyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).