tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate

C21H25N3O4S — CID 58215687

IUPACtert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate
SMILESCn1c(-c2cncc(CN(C(=O)OC(C)(C)C)S(C)(=O)=O)c2)cc2ccccc21
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)28-20(25)24(29(5,26)27)14-15-10-17(13-22-12-15)19-11-16-8-6-7-9-18(16)23(19)4/h6-13H,14H2,1-5H3
InChIKeyQVWSZICOESEEHR-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate

tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate (PubChem CID 58215687) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate
PubChem CID58215687
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nametert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate
SMILESCn1c(-c2cncc(CN(C(=O)OC(C)(C)C)S(C)(=O)=O)c2)cc2ccccc21
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)28-20(25)24(29(5,26)27)14-15-10-17(13-22-12-15)19-11-16-8-6-7-9-18(16)23(19)4/h6-13H,14H2,1-5H3
InChIKeyQVWSZICOESEEHR-UHFFFAOYSA-N
XLogP3.94
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate (CID 58215687) is tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate is Cn1c(-c2cncc(CN(C(=O)OC(C)(C)C)S(C)(=O)=O)c2)cc2ccccc21.
What is the InChIKey of tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate?
The InChIKey is QVWSZICOESEEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)28-20(25)24(29(5,26)27)14-15-10-17(13-22-12-15)19-11-16-8-6-7-9-18(16)23(19)4/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate?
tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate has a molecular weight of 415.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 58215687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).