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

C20H25N3O4 — CID 45493430

IUPAC2-[1-(carboxymethyl)indol-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)c3ccccc23)CC1
InChIInChI=1S/C20H25N3O4/c1-14(2)11-21-7-9-22(10-8-21)19(20(26)27)16-12-23(13-18(24)25)17-6-4-3-5-15(16)17/h3-6,12,19H,1,7-11,13H2,2H3,(H,24,25)(H,26,27)
InChIKeyNDDYHHUEGCYZDQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.05
Rot. Bonds7

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

2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (PubChem CID 45493430) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
PubChem CID45493430
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[1-(carboxymethyl)indol-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)c3ccccc23)CC1
InChIInChI=1S/C20H25N3O4/c1-14(2)11-21-7-9-22(10-8-21)19(20(26)27)16-12-23(13-18(24)25)17-6-4-3-5-15(16)17/h3-6,12,19H,1,7-11,13H2,2H3,(H,24,25)(H,26,27)
InChIKeyNDDYHHUEGCYZDQ-UHFFFAOYSA-N
XLogP2.05
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid (CID 45493430) is 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)indol-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)c3ccccc23)CC1.
What is the InChIKey of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
The InChIKey is NDDYHHUEGCYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14(2)11-21-7-9-22(10-8-21)19(20(26)27)16-12-23(13-18(24)25)17-6-4-3-5-15(16)17/h3-6,12,19H,1,7-11,13H2,2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid?
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 45493430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).