tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate

C31H37N3O5S — CID 164611496

IUPACtert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C31H37N3O5S/c1-31(2,3)39-30(35)33-18-8-9-23(22-33)21-32-17-20-38-28-14-7-13-27-26(28)16-19-34(27)40(36,37)29-15-6-11-24-10-4-5-12-25(24)29/h4-7,10-16,19,23,32H,8-9,17-18,20-22H2,1-3H3
InChIKeyLYWSOANQCURJQG-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate (PubChem CID 164611496) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
PubChem CID164611496
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Nametert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C31H37N3O5S/c1-31(2,3)39-30(35)33-18-8-9-23(22-33)21-32-17-20-38-28-14-7-13-27-26(28)16-19-34(27)40(36,37)29-15-6-11-24-10-4-5-12-25(24)29/h4-7,10-16,19,23,32H,8-9,17-18,20-22H2,1-3H3
InChIKeyLYWSOANQCURJQG-UHFFFAOYSA-N
XLogP5.65
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate (CID 164611496) is tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)C1.
What is the InChIKey of tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LYWSOANQCURJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-31(2,3)39-30(35)33-18-8-9-23(22-33)21-32-17-20-38-28-14-7-13-27-26(28)16-19-34(27)40(36,37)29-15-6-11-24-10-4-5-12-25(24)29/h4-7,10-16,19,23,32H,8-9,17-18,20-22H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164611496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).