3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine

C34H24FN3S — CID 22260942

IUPAC3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine
SMILESNc1ccc2c(c(-c3cc4ccccc4s3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C34H24FN3S/c35-32-27(36)20-21-28-31(32)33(30-22-23-12-10-11-19-29(23)39-30)37-38(28)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H,36H2
InChIKeyMOLARDFVILQUGG-UHFFFAOYSA-N
MW525.65 g/mol
LogP8.48
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine

3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine (PubChem CID 22260942) has the molecular formula C34H24FN3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine
PubChem CID22260942
Molecular FormulaC34H24FN3S
Molecular Weight525.65 g/mol
Exact Mass525.17
IUPAC Name3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine
SMILESNc1ccc2c(c(-c3cc4ccccc4s3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C34H24FN3S/c35-32-27(36)20-21-28-31(32)33(30-22-23-12-10-11-19-29(23)39-30)37-38(28)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H,36H2
InChIKeyMOLARDFVILQUGG-UHFFFAOYSA-N
XLogP8.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-2-yl)-N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-1-methylindazol-5-amine
CID 145972031
3-(1-benzothiophen-2-yl)-6-fluoro-1H-indazol-5-amine
CID 22260709
3-(1-Benzothiophen-2-yl)-5-bromo-6-fluoro-1-tritylindazole
CID 22260878
3-(1-Benzothiophen-2-yl)-6-fluoro-1-tritylindazol-5-amine
CID 22261015
3-(1-Benzothiophen-2-yl)-4-fluoro-1-methylindazol-5-amine
CID 23589742
3-(1-Benzothiophen-2-yl)-6-fluoro-1-methylindazol-5-amine
CID 23589757
6-fluoro-1-methyl-3-[(E)-2-thiophen-2-ylethenyl]indazol-5-amine
CID 60034957
3-(4-Fluoro-phenyl)-1trityl-indazol-5-ylamine
CID 67420013
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-fluorophenyl)-9-phenylcarbazol-3-amine
CID 68016359
7-Fluoro-3-(3-fluorophenyl)-1-trityl-1H-indazol-5-ylamine
CID 68419511
3-(3-Fluoro-phenyl)-1-trityl-1h-indazol-5-ylamine
CID 68420167
3-(1-benzothiophen-2-yl)-4-fluoro-1H-indazol-5-amine
CID 68421356

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine (CID 22260942) is 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine is Nc1ccc2c(c(-c3cc4ccccc4s3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine?
The InChIKey is MOLARDFVILQUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FN3S/c35-32-27(36)20-21-28-31(32)33(30-22-23-12-10-11-19-29(23)39-30)37-38(28)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H,36H2.
What are the key properties of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine?
3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine has a molecular weight of 525.65 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazol-5-amine is sourced from PubChem (CID 22260942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).