2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid

C20H24ClN3O4 — CID 45491834

IUPAC2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
SMILESC=C(C)CN1CCN(C(C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H24ClN3O4/c1-13(2)10-22-5-7-23(8-6-22)19(20(27)28)16-11-24(12-18(25)26)17-9-14(21)3-4-15(16)17/h3-4,9,11,19H,1,5-8,10,12H2,2H3,(H,25,26)(H,27,28)
InChIKeyQDPWZACGDYUIOP-UHFFFAOYSA-N
MW405.88 g/mol
LogP2.70
Rot. Bonds7

About 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid

2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (PubChem CID 45491834) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
PubChem CID45491834
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
SMILESC=C(C)CN1CCN(C(C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H24ClN3O4/c1-13(2)10-22-5-7-23(8-6-22)19(20(27)28)16-11-24(12-18(25)26)17-9-14(21)3-4-15(16)17/h3-4,9,11,19H,1,5-8,10,12H2,2H3,(H,25,26)(H,27,28)
InChIKeyQDPWZACGDYUIOP-UHFFFAOYSA-N
XLogP2.70
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45494040
(2R)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetic acid
CID 51720856
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
CID 51974229
1-benzyl-3-[(S)-carboxy-[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]indole-5-carboxylic acid
CID 51718784
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 51720558
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29136216
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (CID 45491834) is 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is C=C(C)CN1CCN(C(C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1.
What is the InChIKey of 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The InChIKey is QDPWZACGDYUIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-13(2)10-22-5-7-23(8-6-22)19(20(27)28)16-11-24(12-18(25)26)17-9-14(21)3-4-15(16)17/h3-4,9,11,19H,1,5-8,10,12H2,2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid has a molecular weight of 405.88 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 45491834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).