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

Name: Tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₇BrN₂O₂ — CID 135073818

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate
PubChem CID	135073818
Molecular Formula	C₂₀H₂₇BrN₂O₂
Molecular Weight	407.35 g/mol
Exact Mass	406.13
IUPAC Name	tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate
SMILES	CC(C)=CCn1cc(CCNC(=O)OC(C)(C)C)c2ccc(Br)cc21
InChI	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)
InChIKey	HBRARDOLLNYCDC-UHFFFAOYSA-N
XLogP	5.44
TPSA	43.26 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.35
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 135073818 — identifiers, structure, computed properties (public domain)

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