tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate

C18H23N3O5S — CID 87835483

IUPACtert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate
SMILESCOc1ccc2[nH]cc(CC(=O)NC(=O)N(SC)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(24)21(27-5)16(23)20-15(22)8-11-10-19-14-7-6-12(25-4)9-13(11)14/h6-7,9-10,19H,8H2,1-5H3,(H,20,22,23)
InChIKeyLGWIKDYJLYBBIR-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate

tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate (PubChem CID 87835483) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate
PubChem CID87835483
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nametert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate
SMILESCOc1ccc2[nH]cc(CC(=O)NC(=O)N(SC)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(24)21(27-5)16(23)20-15(22)8-11-10-19-14-7-6-12(25-4)9-13(11)14/h6-7,9-10,19H,8H2,1-5H3,(H,20,22,23)
InChIKeyLGWIKDYJLYBBIR-UHFFFAOYSA-N
XLogP3.47
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
2-(5-methoxy-1H-indol-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 113209591
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209629
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
N-(2-hydroxypropyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78872247
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
N-[2-(tert-butylamino)-2-oxoethyl]-2-(5-methoxy-1H-indol-3-yl)-N-methylacetamide
CID 86985649
N-(4-bromophenyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209668
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
CID 86985615
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
N-(3-hydroxybutyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 111433362

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate?
The IUPAC name of tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate (CID 87835483) is tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate is COc1ccc2[nH]cc(CC(=O)NC(=O)N(SC)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate?
The InChIKey is LGWIKDYJLYBBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)26-17(24)21(27-5)16(23)20-15(22)8-11-10-19-14-7-6-12(25-4)9-13(11)14/h6-7,9-10,19H,8H2,1-5H3,(H,20,22,23).
What are the key properties of tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate?
tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate has a molecular weight of 393.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamoyl]-N-methylsulfanylcarbamate is sourced from PubChem (CID 87835483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).