tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate

C20H27BrN2O2 — CID 135073818

IUPACtert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate
SMILESCC(C)=CCn1cc(CCNC(=O)OC(C)(C)C)c2ccc(Br)cc21
InChIInChI=1S/C20H27BrN2O2/c1-14(2)9-11-23-13-15(17-7-6-16(21)12-18(17)23)8-10-22-19(24)25-20(3,4)5/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,22,24)
InChIKeyHBRARDOLLNYCDC-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate

tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate (PubChem CID 135073818) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate
PubChem CID135073818
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Nametert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate
SMILESCC(C)=CCn1cc(CCNC(=O)OC(C)(C)C)c2ccc(Br)cc21
InChIInChI=1S/C20H27BrN2O2/c1-14(2)9-11-23-13-15(17-7-6-16(21)12-18(17)23)8-10-22-19(24)25-20(3,4)5/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,22,24)
InChIKeyHBRARDOLLNYCDC-UHFFFAOYSA-N
XLogP5.44
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-5-bromoindole
CID 2728482
2-(6-bromo-1H-indol-3-yl)ethanamine
CID 180714
3-(6-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 11722722
N-(2-(5-Bromo-1H-indol-3-yl)ethyl)acetamide
CID 44281234
2-(6-bromo-1H-indol-3-yl)-N-methylethanamine
CID 10924232
2-(2-(6-bromo-1H-indol-1-yl)acetamido)acetic acid
CID 29131252
3-(Bromomethyl)-1H-indole, N-BOC protected
CID 582475
1-(Tert-butoxycarbonyl)indole
CID 3532980
2-[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
CID 70686040
[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
CID 70694414
N-[(6-bromo-1H-indol-3-yl)methyl]-N-(2-cycloheptylethyl)butan-1-amine
CID 168296876
2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 162669345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate (CID 135073818) is tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate is CC(C)=CCn1cc(CCNC(=O)OC(C)(C)C)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate?
The InChIKey is HBRARDOLLNYCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-14(2)9-11-23-13-15(17-7-6-16(21)12-18(17)23)8-10-22-19(24)25-20(3,4)5/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate has a molecular weight of 407.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 135073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).