tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate

C20H20FNO2 — CID 150525990

IUPACtert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2F)C=c2ccccc2=N1
InChIInChI=1S/C20H20FNO2/c1-19(2,3)24-18(23)20(12-14-8-4-6-10-16(14)21)13-15-9-5-7-11-17(15)22-20/h4-11,13H,12H2,1-3H3
InChIKeyICVBRACXITVISN-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate

tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate (PubChem CID 150525990) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate
PubChem CID150525990
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2ccccc2F)C=c2ccccc2=N1
InChIInChI=1S/C20H20FNO2/c1-19(2,3)24-18(23)20(12-14-8-4-6-10-16(14)21)13-15-9-5-7-11-17(15)22-20/h4-11,13H,12H2,1-3H3
InChIKeyICVBRACXITVISN-UHFFFAOYSA-N
XLogP2.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-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 2-[(2-fluorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate (CID 150525990) is tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate is CC(C)(C)OC(=O)C1(Cc2ccccc2F)C=c2ccccc2=N1.
What is the InChIKey of tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate?
The InChIKey is ICVBRACXITVISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-19(2,3)24-18(23)20(12-14-8-4-6-10-16(14)21)13-15-9-5-7-11-17(15)22-20/h4-11,13H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate?
tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-fluorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 150525990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).