5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole

C27H28N2O — CID 141327837

IUPAC5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
SMILESCCCCOc1ccc(/C(CC)=C(\c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C27H28N2O/c1-3-5-17-30-24-14-11-20(12-15-24)25(4-2)27(21-9-7-6-8-10-21)22-13-16-26-23(18-22)19-28-29-26/h6-16,18-19H,3-5,17H2,1-2H3,(H,28,29)/b27-25+
InChIKeyGYGHETITCYBKCJ-IMVLJIQESA-N
MW396.53 g/mol
LogP7.11
Rot. Bonds8

About 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole

5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole (PubChem CID 141327837) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
PubChem CID141327837
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
SMILESCCCCOc1ccc(/C(CC)=C(\c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C27H28N2O/c1-3-5-17-30-24-14-11-20(12-15-24)25(4-2)27(21-9-7-6-8-10-21)22-13-16-26-23(18-22)19-28-29-26/h6-16,18-19H,3-5,17H2,1-2H3,(H,28,29)/b27-25+
InChIKeyGYGHETITCYBKCJ-IMVLJIQESA-N
XLogP7.11
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenoxyphenyl)-1H-pyrazole
CID 2806138
5-Methoxy-1H-indazole
CID 13346860
5-[4-(4-methoxyphenoxy)phenyl]-1H-pyrazole
CID 2806185
5-(4-Butoxy-phenyl)-1H-pyrazole
CID 10198293
5-(4-Butoxy-phenyl)-4-methyl-1H-pyrazole
CID 11322177
6-[3-(Benzyloxy)phenyl]-4-(1h-indazol-5-yl)pyrimidin-2(1h)-one
CID 24759583
6-[4-(Benzyloxy)phenyl]-4-(1h-indazol-5-yl)pyrimidin-2(1h)-one
CID 24759684
5-(1-benzylpiperidin-4-yloxy)-1H-indazole
CID 44421888
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 56940946
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56941825
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 56941959
Mps1 Inhibitor I
CID 73345836

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole (CID 141327837) is 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole is CCCCOc1ccc(/C(CC)=C(\c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole?
The InChIKey is GYGHETITCYBKCJ-IMVLJIQESA-N. The full InChI is InChI=1S/C27H28N2O/c1-3-5-17-30-24-14-11-20(12-15-24)25(4-2)27(21-9-7-6-8-10-21)22-13-16-26-23(18-22)19-28-29-26/h6-16,18-19H,3-5,17H2,1-2H3,(H,28,29)/b27-25+.
What are the key properties of 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole?
5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole has a molecular weight of 396.53 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole is sourced from PubChem (CID 141327837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).