tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate

C22H20N2O3 — CID 163211806

IUPACtert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
SMILESCc1c(C(=O)c2ccccc2)c2cc(C#N)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H20N2O3/c1-14-19(20(25)16-8-6-5-7-9-16)17-12-15(13-23)10-11-18(17)24(14)21(26)27-22(2,3)4/h5-12H,1-4H3
InChIKeyAWQLVLKYCVMKCO-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate

tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate (PubChem CID 163211806) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
PubChem CID163211806
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nametert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
SMILESCc1c(C(=O)c2ccccc2)c2cc(C#N)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H20N2O3/c1-14-19(20(25)16-8-6-5-7-9-16)17-12-15(13-23)10-11-18(17)24(14)21(26)27-22(2,3)4/h5-12H,1-4H3
InChIKeyAWQLVLKYCVMKCO-UHFFFAOYSA-N
XLogP4.84
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate (CID 163211806) is tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate is Cc1c(C(=O)c2ccccc2)c2cc(C#N)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate?
The InChIKey is AWQLVLKYCVMKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14-19(20(25)16-8-6-5-7-9-16)17-12-15(13-23)10-11-18(17)24(14)21(26)27-22(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate?
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate is sourced from PubChem (CID 163211806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).