[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

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

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

Launch Full Analysis

Related Compounds

(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783625
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9304056
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783458
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
3-[2-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 8004082
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783457
(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 8777341

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).