(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid

C21H28BrN5O3 — CID 29130129

IUPAC(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCN1CCN(C(=O)CN2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)CC1
InChIInChI=1S/C21H28BrN5O3/c1-24-4-8-26(9-5-24)19(28)14-25-6-10-27(11-7-25)20(21(29)30)17-13-23-18-12-15(22)2-3-16(17)18/h2-3,12-13,20,23H,4-11,14H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyWTHLHIUBCHTABR-HXUWFJFHSA-N
MW478.39 g/mol
LogP1.45
Rot. Bonds5

About (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid

(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid (PubChem CID 29130129) has the molecular formula C21H28BrN5O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
PubChem CID29130129
Molecular FormulaC21H28BrN5O3
Molecular Weight478.39 g/mol
Exact Mass477.14
IUPAC Name(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCN1CCN(C(=O)CN2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)CC1
InChIInChI=1S/C21H28BrN5O3/c1-24-4-8-26(9-5-24)19(28)14-25-6-10-27(11-7-25)20(21(29)30)17-13-23-18-12-15(22)2-3-16(17)18/h2-3,12-13,20,23H,4-11,14H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyWTHLHIUBCHTABR-HXUWFJFHSA-N
XLogP1.45
TPSA83.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid (CID 29130129) is (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid is CN1CCN(C(=O)CN2CCN([C@@H](C(=O)O)c3c[nH]c4cc(Br)ccc34)CC2)CC1.
What is the InChIKey of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid?
The InChIKey is WTHLHIUBCHTABR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28BrN5O3/c1-24-4-8-26(9-5-24)19(28)14-25-6-10-27(11-7-25)20(21(29)30)17-13-23-18-12-15(22)2-3-16(17)18/h2-3,12-13,20,23H,4-11,14H2,1H3,(H,29,30)/t20-/m1/s1.
What are the key properties of (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid?
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid has a molecular weight of 478.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 29130129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).