tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate

C27H35N3O5S — CID 164615124

IUPACtert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-12-21(13-17-29)20-28-15-19-34-25-11-7-10-24-23(25)14-18-30(24)36(32,33)22-8-5-4-6-9-22/h4-11,14,18,21,28H,12-13,15-17,19-20H2,1-3H3
InChIKeyWFNXOOWTLDRZSS-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate (PubChem CID 164615124) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
PubChem CID164615124
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-12-21(13-17-29)20-28-15-19-34-25-11-7-10-24-23(25)14-18-30(24)36(32,33)22-8-5-4-6-9-22/h4-11,14,18,21,28H,12-13,15-17,19-20H2,1-3H3
InChIKeyWFNXOOWTLDRZSS-UHFFFAOYSA-N
XLogP4.49
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.49
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 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate (CID 164615124) is tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is WFNXOOWTLDRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-12-21(13-17-29)20-28-15-19-34-25-11-7-10-24-23(25)14-18-30(24)36(32,33)22-8-5-4-6-9-22/h4-11,14,18,21,28H,12-13,15-17,19-20H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164615124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).