5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole

C18H17ClN2O — CID 141327834

IUPAC5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1)c1cc(OC)ccc1Cl
InChIInChI=1S/C18H17ClN2O/c1-3-13(16-10-15(22-2)5-6-17(16)19)8-12-4-7-18-14(9-12)11-20-21-18/h4-11H,3H2,1-2H3,(H,20,21)/b13-8+
InChIKeyJRCBVCXDZKHFCF-MDWZMJQESA-N
MW312.80 g/mol
LogP5.18
Rot. Bonds4

About 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole

5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole (PubChem CID 141327834) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole
PubChem CID141327834
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole
SMILESCC/C(=C\c1ccc2[nH]ncc2c1)c1cc(OC)ccc1Cl
InChIInChI=1S/C18H17ClN2O/c1-3-13(16-10-15(22-2)5-6-17(16)19)8-12-4-7-18-14(9-12)11-20-21-18/h4-11H,3H2,1-2H3,(H,20,21)/b13-8+
InChIKeyJRCBVCXDZKHFCF-MDWZMJQESA-N
XLogP5.18
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.80
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(4-pyridin-4-yloxyphenyl)but-1-enyl]-1H-indazole
CID 141327819
5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]but-1-enyl]-1H-indazole
CID 141327847
5-(4-methoxyphenoxy)-1H-indazole
CID 22349444
(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-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658
5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784
6-N-(2-chloro-5-methoxyphenyl)-1H-indazole-5,6-diamine
CID 107489707
1-methoxy-4-[(Z)-1-(4-methoxyphenyl)but-1-en-2-yl]benzene
CID 22860829
ethane;6-methoxy-1H-indazole
CID 144719676
(Z)-2-fluoro-3-(1H-indazol-5-yl)prop-2-enenitrile
CID 119090550
4-(1H-indazol-5-yl)but-3-en-1-ol
CID 170476685

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole (CID 141327834) is 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole is CC/C(=C\c1ccc2[nH]ncc2c1)c1cc(OC)ccc1Cl.
What is the InChIKey of 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole?
The InChIKey is JRCBVCXDZKHFCF-MDWZMJQESA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-3-13(16-10-15(22-2)5-6-17(16)19)8-12-4-7-18-14(9-12)11-20-21-18/h4-11H,3H2,1-2H3,(H,20,21)/b13-8+.
What are the key properties of 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole?
5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole has a molecular weight of 312.80 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-chloro-5-methoxyphenyl)but-1-enyl]-1H-indazole is sourced from PubChem (CID 141327834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).