(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid

C24H26ClN3O4 — CID 51720856

IUPAC(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid
SMILESCc1ccc(N2CCN([C@@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)c(C)c1
InChIInChI=1S/C24H26ClN3O4/c1-15-3-6-20(16(2)11-15)26-7-9-27(10-8-26)23(24(31)32)19-13-28(14-22(29)30)21-12-17(25)4-5-18(19)21/h3-6,11-13,23H,7-10,14H2,1-2H3,(H,29,30)(H,31,32)/t23-/m1/s1
InChIKeyQIUUYILZPXIRSA-HSZRJFAPSA-N
MW455.94 g/mol
LogP3.94
Rot. Bonds6

About (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid

(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid (PubChem CID 51720856) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid
PubChem CID51720856
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid
SMILESCc1ccc(N2CCN([C@@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)c(C)c1
InChIInChI=1S/C24H26ClN3O4/c1-15-3-6-20(16(2)11-15)26-7-9-27(10-8-26)23(24(31)32)19-13-28(14-22(29)30)21-12-17(25)4-5-18(19)21/h3-6,11-13,23H,7-10,14H2,1-2H3,(H,29,30)(H,31,32)/t23-/m1/s1
InChIKeyQIUUYILZPXIRSA-HSZRJFAPSA-N
XLogP3.94
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid (CID 51720856) is (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid is Cc1ccc(N2CCN([C@@H](C(=O)O)c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)c(C)c1.
What is the InChIKey of (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid?
The InChIKey is QIUUYILZPXIRSA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-15-3-6-20(16(2)11-15)26-7-9-27(10-8-26)23(24(31)32)19-13-28(14-22(29)30)21-12-17(25)4-5-18(19)21/h3-6,11-13,23H,7-10,14H2,1-2H3,(H,29,30)(H,31,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid?
(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid has a molecular weight of 455.94 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 51720856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).