tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate

C20H20FNO2 — CID 138963197

IUPACtert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate
SMILESCc1cccc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c1F
InChIInChI=1S/C20H20FNO2/c1-13-6-5-7-16(18(13)21)14-8-9-17-15(12-14)10-11-22(17)19(23)24-20(2,3)4/h5-12H,1-4H3
InChIKeyVDFOFGIVZPALMQ-UHFFFAOYSA-N
MW325.38 g/mol
LogP5.54
Rot. Bonds1

About tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate

tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate (PubChem CID 138963197) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate
PubChem CID138963197
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate
SMILESCc1cccc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c1F
InChIInChI=1S/C20H20FNO2/c1-13-6-5-7-16(18(13)21)14-8-9-17-15(12-14)10-11-22(17)19(23)24-20(2,3)4/h5-12H,1-4H3
InChIKeyVDFOFGIVZPALMQ-UHFFFAOYSA-N
XLogP5.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.38
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate (CID 138963197) is tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate is Cc1cccc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c1F.
What is the InChIKey of tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate?
The InChIKey is VDFOFGIVZPALMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-13-6-5-7-16(18(13)21)14-8-9-17-15(12-14)10-11-22(17)19(23)24-20(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate?
tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate is sourced from PubChem (CID 138963197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).