tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate

C22H21FN2O4S — CID 135285781

IUPACtert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(S(C)(=O)=O)c(CC#N)c2)c2ccc(F)cc21
InChIInChI=1S/C22H21FN2O4S/c1-22(2,3)29-21(26)25-13-18(17-7-6-16(23)12-19(17)25)14-5-8-20(30(4,27)28)15(11-14)9-10-24/h5-8,11-13H,9H2,1-4H3
InChIKeyAPRBSBFAVDXMJQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate (PubChem CID 135285781) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate
PubChem CID135285781
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Nametert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(S(C)(=O)=O)c(CC#N)c2)c2ccc(F)cc21
InChIInChI=1S/C22H21FN2O4S/c1-22(2,3)29-21(26)25-13-18(17-7-6-16(23)12-19(17)25)14-5-8-20(30(4,27)28)15(11-14)9-10-24/h5-8,11-13H,9H2,1-4H3
InChIKeyAPRBSBFAVDXMJQ-UHFFFAOYSA-N
XLogP4.70
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate (CID 135285781) is tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(S(C)(=O)=O)c(CC#N)c2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate?
The InChIKey is APRBSBFAVDXMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-22(2,3)29-21(26)25-13-18(17-7-6-16(23)12-19(17)25)14-5-8-20(30(4,27)28)15(11-14)9-10-24/h5-8,11-13H,9H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate?
tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(cyanomethyl)-4-methylsulfonylphenyl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 135285781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).