3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid

C20H20BrN5O4 — CID 45494766

IUPAC3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H20BrN5O4/c1-24-11-15(14-3-2-12(18(27)28)8-16(14)24)17(19(29)30)25-4-6-26(7-5-25)20-22-9-13(21)10-23-20/h2-3,8-11,17H,4-7H2,1H3,(H,27,28)(H,29,30)
InChIKeyAQAIVJSOQNBPMM-UHFFFAOYSA-N
MW474.32 g/mol
LogP2.38
Rot. Bonds5

About 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid

3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid (PubChem CID 45494766) has the molecular formula C20H20BrN5O4 and a molecular weight of 474.32 g/mol. Its IUPAC name is 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
PubChem CID45494766
Molecular FormulaC20H20BrN5O4
Molecular Weight474.32 g/mol
Exact Mass473.07
IUPAC Name3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
SMILESCn1cc(C(C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H20BrN5O4/c1-24-11-15(14-3-2-12(18(27)28)8-16(14)24)17(19(29)30)25-4-6-26(7-5-25)20-22-9-13(21)10-23-20/h2-3,8-11,17H,4-7H2,1H3,(H,27,28)(H,29,30)
InChIKeyAQAIVJSOQNBPMM-UHFFFAOYSA-N
XLogP2.38
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid (CID 45494766) is 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid is Cn1cc(C(C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
The InChIKey is AQAIVJSOQNBPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O4/c1-24-11-15(14-3-2-12(18(27)28)8-16(14)24)17(19(29)30)25-4-6-26(7-5-25)20-22-9-13(21)10-23-20/h2-3,8-11,17H,4-7H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid?
3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid has a molecular weight of 474.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 45494766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).