2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole

C16H22BrN3 — CID 84646611

IUPAC2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
SMILESCCc1cccc2c(CC3CNCCN3C)c(Br)[nH]c12
InChIInChI=1S/C16H22BrN3/c1-3-11-5-4-6-13-14(16(17)19-15(11)13)9-12-10-18-7-8-20(12)2/h4-6,12,18-19H,3,7-10H2,1-2H3
InChIKeySWUDNEWSYPRSPU-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.94
Rot. Bonds3

About 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole

2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole (PubChem CID 84646611) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole.

Molecular Properties

Compound Name2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
PubChem CID84646611
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole
SMILESCCc1cccc2c(CC3CNCCN3C)c(Br)[nH]c12
InChIInChI=1S/C16H22BrN3/c1-3-11-5-4-6-13-14(16(17)19-15(11)13)9-12-10-18-7-8-20(12)2/h4-6,12,18-19H,3,7-10H2,1-2H3
InChIKeySWUDNEWSYPRSPU-UHFFFAOYSA-N
XLogP2.94
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole?
The IUPAC name of 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole (CID 84646611) is 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole.
What is the SMILES notation for 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole?
The canonical SMILES for 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole is CCc1cccc2c(CC3CNCCN3C)c(Br)[nH]c12.
What is the InChIKey of 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole?
The InChIKey is SWUDNEWSYPRSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-3-11-5-4-6-13-14(16(17)19-15(11)13)9-12-10-18-7-8-20(12)2/h4-6,12,18-19H,3,7-10H2,1-2H3.
What are the key properties of 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole?
2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole has a molecular weight of 336.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-ethyl-3-[(1-methylpiperazin-2-yl)methyl]-1H-indole is sourced from PubChem (CID 84646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).