2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine

C16H21BrN2 — CID 637026

IUPAC2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine
SMILESC=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIInChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3
InChIKeyGQHSCJUTJKLZPX-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.16
Rot. Bonds5

About 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine

2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine (PubChem CID 637026) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine
PubChem CID637026
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine
SMILESC=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIInChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3
InChIKeyGQHSCJUTJKLZPX-UHFFFAOYSA-N
XLogP4.16
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510
5-Bromotryptamine
CID 77158
6-bromo-1H,2H,3H,4H,9H-pyrido(3,4-b)indole
CID 14680201
3-((Dimethylamino)methyl)-2-methylindole
CID 181513
1H,2H,3H,4H,5H-pyrido[4,3-b]indole
CID 723230
2-Methyl-1H-indole-3-ethylamine
CID 75949
2,7-Dibromocarbazole
CID 11151503
7-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10037784
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
C.I. Basic Orange 21
CID 6433357
6-Bromoindole
CID 676493
6-Bromo-2-(1,1-dimethyl-2-propen-1-yl)-N-methyl-1H-indole-3-ethanamine hydrochloride
CID 56675778

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine (CID 637026) is 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine is C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.
What is the InChIKey of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine?
The InChIKey is GQHSCJUTJKLZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3.
What are the key properties of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine?
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine has a molecular weight of 321.26 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine is sourced from PubChem (CID 637026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).