2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole

C16H22BrN3 — CID 84646607

IUPAC2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole
SMILESCc1ccc2c(CC3CNCCN3C)c(Br)n(C)c2c1
InChIInChI=1S/C16H22BrN3/c1-11-4-5-13-14(16(17)20(3)15(13)8-11)9-12-10-18-6-7-19(12)2/h4-5,8,12,18H,6-7,9-10H2,1-3H3
InChIKeyYQROXBPUVFTQJA-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.70
Rot. Bonds2

About 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole

2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole (PubChem CID 84646607) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole.

Molecular Properties

Compound Name2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole
PubChem CID84646607
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole
SMILESCc1ccc2c(CC3CNCCN3C)c(Br)n(C)c2c1
InChIInChI=1S/C16H22BrN3/c1-11-4-5-13-14(16(17)20(3)15(13)8-11)9-12-10-18-6-7-19(12)2/h4-5,8,12,18H,6-7,9-10H2,1-3H3
InChIKeyYQROXBPUVFTQJA-UHFFFAOYSA-N
XLogP2.70
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-7-methyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
CID 84646003
2-bromo-5-fluoro-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
CID 84646187
2-[(2-methoxy-4,6-dimethylphenyl)methyl]-1-methylpiperazine
CID 116928060
2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
CID 84646611
(2R)-2-[(3,4-dimethylphenyl)methyl]-1-methylpiperazine
CID 95442733
1-methyl-2-[(2,3,4-trimethylphenyl)methyl]piperazine
CID 116928083
1,2-dimethyl-5-[(1-methylpiperazin-2-yl)methyl]indole
CID 116996446
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-(1-methylpiperazin-2-yl)methanamine
CID 115238409
(2S)-2-[(3,4-dimethylphenyl)methyl]-1-methylpiperazine;dihydrochloride
CID 154574727
6-methoxy-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
CID 84637869
1,7-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole
CID 84636732
1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine
CID 117034421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole?
The IUPAC name of 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole (CID 84646607) is 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole.
What is the SMILES notation for 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole?
The canonical SMILES for 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole is Cc1ccc2c(CC3CNCCN3C)c(Br)n(C)c2c1.
What is the InChIKey of 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole?
The InChIKey is YQROXBPUVFTQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-11-4-5-13-14(16(17)20(3)15(13)8-11)9-12-10-18-6-7-19(12)2/h4-5,8,12,18H,6-7,9-10H2,1-3H3.
What are the key properties of 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole?
2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole has a molecular weight of 336.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,6-dimethyl-3-[(1-methylpiperazin-2-yl)methyl]indole is sourced from PubChem (CID 84646607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).