3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid

C18H22BrN3O4 — CID 45491824

IUPAC3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
SMILESCN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H22BrN3O4/c1-20-6-8-21(9-7-20)17(18(25)26)14-11-22(5-4-16(23)24)15-3-2-12(19)10-13(14)15/h2-3,10-11,17H,4-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyGIKDCQGHVYXPTD-UHFFFAOYSA-N
MW424.30 g/mol
LogP2.25
Rot. Bonds6

About 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid

3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid (PubChem CID 45491824) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
PubChem CID45491824
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Name3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
SMILESCN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H22BrN3O4/c1-20-6-8-21(9-7-20)17(18(25)26)14-11-22(5-4-16(23)24)15-3-2-12(19)10-13(14)15/h2-3,10-11,17H,4-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyGIKDCQGHVYXPTD-UHFFFAOYSA-N
XLogP2.25
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid (CID 45491824) is 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid is CN1CCN(C(C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1.
What is the InChIKey of 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid?
The InChIKey is GIKDCQGHVYXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-20-6-8-21(9-7-20)17(18(25)26)14-11-22(5-4-16(23)24)15-3-2-12(19)10-13(14)15/h2-3,10-11,17H,4-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid?
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid has a molecular weight of 424.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 45491824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).