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

C21H29BrN2 — CID 71814379

IUPAC2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
SMILESC=CC(C)(C)c1c(CCNC)c2ccc(Br)cc2n1CC=C(C)C
InChIInChI=1S/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3
InChIKeyDFCYMGRZSGDZGM-UHFFFAOYSA-N
MW389.38 g/mol
LogP5.60
Rot. Bonds7

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

2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine (PubChem CID 71814379) has the molecular formula C21H29BrN2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
PubChem CID71814379
Molecular FormulaC21H29BrN2
Molecular Weight389.38 g/mol
Exact Mass388.15
IUPAC Name2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
SMILESC=CC(C)(C)c1c(CCNC)c2ccc(Br)cc2n1CC=C(C)C
InChIInChI=1S/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3
InChIKeyDFCYMGRZSGDZGM-UHFFFAOYSA-N
XLogP5.60
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine (CID 71814379) is 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine is C=CC(C)(C)c1c(CCNC)c2ccc(Br)cc2n1CC=C(C)C.
What is the InChIKey of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
The InChIKey is DFCYMGRZSGDZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2/c1-7-21(4,5)20-18(10-12-23-6)17-9-8-16(22)14-19(17)24(20)13-11-15(2)3/h7-9,11,14,23H,1,10,12-13H2,2-6H3.
What are the key properties of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine has a molecular weight of 389.38 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine is sourced from PubChem (CID 71814379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).