3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole

C20H21N3S — CID 86767161

IUPAC3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole
SMILESCSc1nn(-c2ccccc2)c2cc(/C=C/C3CCCN3)ccc12
InChIInChI=1S/C20H21N3S/c1-24-20-18-12-10-15(9-11-16-6-5-13-21-16)14-19(18)23(22-20)17-7-3-2-4-8-17/h2-4,7-12,14,16,21H,5-6,13H2,1H3/b11-9+
InChIKeyPKZCMPTXWXPMEH-PKNBQFBNSA-N
MW335.48 g/mol
LogP4.51
Rot. Bonds4

About 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole

3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole (PubChem CID 86767161) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole
PubChem CID86767161
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole
SMILESCSc1nn(-c2ccccc2)c2cc(/C=C/C3CCCN3)ccc12
InChIInChI=1S/C20H21N3S/c1-24-20-18-12-10-15(9-11-16-6-5-13-21-16)14-19(18)23(22-20)17-7-3-2-4-8-17/h2-4,7-12,14,16,21H,5-6,13H2,1H3/b11-9+
InChIKeyPKZCMPTXWXPMEH-PKNBQFBNSA-N
XLogP4.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole?
The IUPAC name of 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole (CID 86767161) is 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole is CSc1nn(-c2ccccc2)c2cc(/C=C/C3CCCN3)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole?
The InChIKey is PKZCMPTXWXPMEH-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21N3S/c1-24-20-18-12-10-15(9-11-16-6-5-13-21-16)14-19(18)23(22-20)17-7-3-2-4-8-17/h2-4,7-12,14,16,21H,5-6,13H2,1H3/b11-9+.
What are the key properties of 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole?
3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole has a molecular weight of 335.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-6-[(E)-2-pyrrolidin-2-ylethenyl]indazole is sourced from PubChem (CID 86767161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).