5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole

C25H21ClN2 — CID 141376003

IUPAC5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole
SMILESCc1cc(Cl)ccc1/C(=C(\c1ccccc1)c1ccc2[nH]ncc2c1)C1CC1
InChIInChI=1S/C25H21ClN2/c1-16-13-21(26)10-11-22(16)25(18-7-8-18)24(17-5-3-2-4-6-17)19-9-12-23-20(14-19)15-27-28-23/h2-6,9-15,18H,7-8H2,1H3,(H,27,28)/b25-24+
InChIKeyKLUMFPOZUNARRN-OCOZRVBESA-N
MW384.91 g/mol
LogP6.89
Rot. Bonds4

About 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole

5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole (PubChem CID 141376003) has the molecular formula C25H21ClN2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole.

Molecular Properties

Compound Name5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole
PubChem CID141376003
Molecular FormulaC25H21ClN2
Molecular Weight384.91 g/mol
Exact Mass384.14
IUPAC Name5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole
SMILESCc1cc(Cl)ccc1/C(=C(\c1ccccc1)c1ccc2[nH]ncc2c1)C1CC1
InChIInChI=1S/C25H21ClN2/c1-16-13-21(26)10-11-22(16)25(18-7-8-18)24(17-5-3-2-4-6-17)19-9-12-23-20(14-19)15-27-28-23/h2-6,9-15,18H,7-8H2,1H3,(H,27,28)/b25-24+
InChIKeyKLUMFPOZUNARRN-OCOZRVBESA-N
XLogP6.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole?
The IUPAC name of 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole (CID 141376003) is 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole.
What is the SMILES notation for 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole?
The canonical SMILES for 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole is Cc1cc(Cl)ccc1/C(=C(\c1ccccc1)c1ccc2[nH]ncc2c1)C1CC1.
What is the InChIKey of 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole?
The InChIKey is KLUMFPOZUNARRN-OCOZRVBESA-N. The full InChI is InChI=1S/C25H21ClN2/c1-16-13-21(26)10-11-22(16)25(18-7-8-18)24(17-5-3-2-4-6-17)19-9-12-23-20(14-19)15-27-28-23/h2-6,9-15,18H,7-8H2,1H3,(H,27,28)/b25-24+.
What are the key properties of 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole?
5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole has a molecular weight of 384.91 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-chloro-2-methylphenyl)-2-cyclopropyl-1-phenylethenyl]-1H-indazole is sourced from PubChem (CID 141376003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).