tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate

C19H26BrN3O4S — CID 176668297

IUPACtert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
SMILESCn1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c2cccc(Br)c21
InChIInChI=1S/C19H26BrN3O4S/c1-19(2,3)27-18(24)21-13-8-10-23(11-9-13)28(25,26)16-12-22(4)17-14(16)6-5-7-15(17)20/h5-7,12-13H,8-11H2,1-4H3,(H,21,24)
InChIKeyCDLKFNJVAVYNPF-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate (PubChem CID 176668297) has the molecular formula C19H26BrN3O4S and a molecular weight of 472.41 g/mol. Its IUPAC name is tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
PubChem CID176668297
Molecular FormulaC19H26BrN3O4S
Molecular Weight472.41 g/mol
Exact Mass471.08
IUPAC Nametert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
SMILESCn1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c2cccc(Br)c21
InChIInChI=1S/C19H26BrN3O4S/c1-19(2,3)27-18(24)21-13-8-10-23(11-9-13)28(25,26)16-12-22(4)17-14(16)6-5-7-15(17)20/h5-7,12-13H,8-11H2,1-4H3,(H,21,24)
InChIKeyCDLKFNJVAVYNPF-UHFFFAOYSA-N
XLogP3.62
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
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tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate (CID 176668297) is tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate is Cn1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c2cccc(Br)c21.
What is the InChIKey of tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate?
The InChIKey is CDLKFNJVAVYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O4S/c1-19(2,3)27-18(24)21-13-8-10-23(11-9-13)28(25,26)16-12-22(4)17-14(16)6-5-7-15(17)20/h5-7,12-13H,8-11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate has a molecular weight of 472.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 176668297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).