2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid

C21H28N4O6 — CID 45494588

IUPAC2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)O
InChIInChI=1S/C21H28N4O6/c1-22(2)18(26)12-23-6-8-24(9-7-23)20(21(29)30)16-11-25(13-19(27)28)17-5-4-14(31-3)10-15(16)17/h4-5,10-11,20H,6-9,12-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyIKWIQRSGIADUCK-UHFFFAOYSA-N
MW432.48 g/mol
LogP0.57
Rot. Bonds8

About 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid (PubChem CID 45494588) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
PubChem CID45494588
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)O
InChIInChI=1S/C21H28N4O6/c1-22(2)18(26)12-23-6-8-24(9-7-23)20(21(29)30)16-11-25(13-19(27)28)17-5-4-14(31-3)10-15(16)17/h4-5,10-11,20H,6-9,12-13H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyIKWIQRSGIADUCK-UHFFFAOYSA-N
XLogP0.57
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid (CID 45494588) is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid is COc1ccc2c(c1)c(C(C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)O.
What is the InChIKey of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The InChIKey is IKWIQRSGIADUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-22(2)18(26)12-23-6-8-24(9-7-23)20(21(29)30)16-11-25(13-19(27)28)17-5-4-14(31-3)10-15(16)17/h4-5,10-11,20H,6-9,12-13H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid?
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 45494588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).