3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid

C21H24N6O3 — CID 3075497

IUPAC3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24N6O3/c28-18(14-16-15-4-1-2-5-17(15)25-19(16)20(29)30)22-8-9-26-10-12-27(13-11-26)21-23-6-3-7-24-21/h1-7,25H,8-14H2,(H,22,28)(H,29,30)
InChIKeyUSFULKRUPBZENS-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.14
Rot. Bonds7

About 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid

3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 3075497) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid
PubChem CID3075497
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24N6O3/c28-18(14-16-15-4-1-2-5-17(15)25-19(16)20(29)30)22-8-9-26-10-12-27(13-11-26)21-23-6-3-7-24-21/h1-7,25H,8-14H2,(H,22,28)(H,29,30)
InChIKeyUSFULKRUPBZENS-UHFFFAOYSA-N
XLogP1.14
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid (CID 3075497) is 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is USFULKRUPBZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-18(14-16-15-4-1-2-5-17(15)25-19(16)20(29)30)22-8-9-26-10-12-27(13-11-26)21-23-6-3-7-24-21/h1-7,25H,8-14H2,(H,22,28)(H,29,30).
What are the key properties of 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid?
3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3075497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).