tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate

C29H37N3O4S — CID 67252109

IUPACtert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(NCc2cccc3c2ccn3S(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H37N3O4S/c1-6-15-29(16-19-31(20-17-29)27(33)36-28(3,4)5)30-21-23-8-7-9-26-25(23)14-18-32(26)37(34,35)24-12-10-22(2)11-13-24/h6-14,18,30H,1,15-17,19-21H2,2-5H3
InChIKeySOKUKFNVKPLILX-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.62
Rot. Bonds7

About tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 67252109) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID67252109
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Nametert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(NCc2cccc3c2ccn3S(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H37N3O4S/c1-6-15-29(16-19-31(20-17-29)27(33)36-28(3,4)5)30-21-23-8-7-9-26-25(23)14-18-32(26)37(34,35)24-12-10-22(2)11-13-24/h6-14,18,30H,1,15-17,19-21H2,2-5H3
InChIKeySOKUKFNVKPLILX-UHFFFAOYSA-N
XLogP5.62
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate (CID 67252109) is tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate is C=CCC1(NCc2cccc3c2ccn3S(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is SOKUKFNVKPLILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-6-15-29(16-19-31(20-17-29)27(33)36-28(3,4)5)30-21-23-8-7-9-26-25(23)14-18-32(26)37(34,35)24-12-10-22(2)11-13-24/h6-14,18,30H,1,15-17,19-21H2,2-5H3.
What are the key properties of tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 523.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylamino]-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 67252109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).