tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate

C17H22N2O2S — CID 135034855

IUPACtert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate
SMILESCc1[nH]c2ccccc2c1SC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22N2O2S/c1-11-15(13-7-5-6-8-14(13)18-11)22-12-9-19(10-12)16(20)21-17(2,3)4/h5-8,12,18H,9-10H2,1-4H3
InChIKeyLLEJZIUJTZRTMK-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate

tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate (PubChem CID 135034855) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate
PubChem CID135034855
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nametert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate
SMILESCc1[nH]c2ccccc2c1SC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22N2O2S/c1-11-15(13-7-5-6-8-14(13)18-11)22-12-9-19(10-12)16(20)21-17(2,3)4/h5-8,12,18H,9-10H2,1-4H3
InChIKeyLLEJZIUJTZRTMK-UHFFFAOYSA-N
XLogP4.19
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 170950960
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
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(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate (CID 135034855) is tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate is Cc1[nH]c2ccccc2c1SC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate?
The InChIKey is LLEJZIUJTZRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-15(13-7-5-6-8-14(13)18-11)22-12-9-19(10-12)16(20)21-17(2,3)4/h5-8,12,18H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methyl-1H-indol-3-yl)sulfanyl]azetidine-1-carboxylate is sourced from PubChem (CID 135034855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).