[1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C16H18N2O4S — CID 100768819

IUPAC[1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCS(=O)(=O)N1CCc2cc(C(=O)OC3(CC#N)CCC3)ccc21
InChIInChI=1S/C16H18N2O4S/c1-23(20,21)18-10-5-12-11-13(3-4-14(12)18)15(19)22-16(8-9-17)6-2-7-16/h3-4,11H,2,5-8,10H2,1H3
InChIKeyLBRZDBGLANKMBB-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.00
Rot. Bonds4

About [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 100768819) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID100768819
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name[1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCS(=O)(=O)N1CCc2cc(C(=O)OC3(CC#N)CCC3)ccc21
InChIInChI=1S/C16H18N2O4S/c1-23(20,21)18-10-5-12-11-13(3-4-14(12)18)15(19)22-16(8-9-17)6-2-7-16/h3-4,11H,2,5-8,10H2,1H3
InChIKeyLBRZDBGLANKMBB-UHFFFAOYSA-N
XLogP2.00
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 100768819) is [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CS(=O)(=O)N1CCc2cc(C(=O)OC3(CC#N)CCC3)ccc21.
What is the InChIKey of [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is LBRZDBGLANKMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-23(20,21)18-10-5-12-11-13(3-4-14(12)18)15(19)22-16(8-9-17)6-2-7-16/h3-4,11H,2,5-8,10H2,1H3.
What are the key properties of [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclobutyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 100768819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).