5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid

C21H20ClN3O3 — CID 3237624

IUPAC5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20ClN3O3/c22-14-6-7-18-16(12-14)17(20(23-18)21(27)28)13-19(26)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2,(H,27,28)
InChIKeyOWXPVOOCDZDFSN-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.41
Rot. Bonds4

About 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 3237624) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
PubChem CID3237624
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20ClN3O3/c22-14-6-7-18-16(12-14)17(20(23-18)21(27)28)13-19(26)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2,(H,27,28)
InChIKeyOWXPVOOCDZDFSN-UHFFFAOYSA-N
XLogP3.41
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid (CID 3237624) is 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is OWXPVOOCDZDFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-14-6-7-18-16(12-14)17(20(23-18)21(27)28)13-19(26)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2,(H,27,28).
What are the key properties of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3237624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).