4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid

C21H21N3O3 — CID 166460846

IUPAC4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid
SMILESCN1CCN(C(=O)c2cccc3[nH]ccc23)C(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H21N3O3/c1-23-11-12-24(19(13-23)14-5-7-15(8-6-14)21(26)27)20(25)17-3-2-4-18-16(17)9-10-22-18/h2-10,19,22H,11-13H2,1H3,(H,26,27)
InChIKeyWYPIDXQAGUXPSX-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.99
Rot. Bonds3

About 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid

4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid (PubChem CID 166460846) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid
PubChem CID166460846
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid
SMILESCN1CCN(C(=O)c2cccc3[nH]ccc23)C(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H21N3O3/c1-23-11-12-24(19(13-23)14-5-7-15(8-6-14)21(26)27)20(25)17-3-2-4-18-16(17)9-10-22-18/h2-10,19,22H,11-13H2,1H3,(H,26,27)
InChIKeyWYPIDXQAGUXPSX-UHFFFAOYSA-N
XLogP2.99
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid?
The IUPAC name of 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid (CID 166460846) is 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid is CN1CCN(C(=O)c2cccc3[nH]ccc23)C(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid?
The InChIKey is WYPIDXQAGUXPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-11-12-24(19(13-23)14-5-7-15(8-6-14)21(26)27)20(25)17-3-2-4-18-16(17)9-10-22-18/h2-10,19,22H,11-13H2,1H3,(H,26,27).
What are the key properties of 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid?
4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-indole-4-carbonyl)-4-methylpiperazin-2-yl]benzoic acid is sourced from PubChem (CID 166460846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).