3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C24H27N3O3 — CID 6615586

IUPAC3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-2-27-21-11-7-6-10-19(21)20(23(27)24(29)30)16-22(28)26-14-12-25(13-15-26)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,29,30)
InChIKeyJPDHMVDRPADXKU-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.25
Rot. Bonds6

About 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 6615586) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID6615586
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-2-27-21-11-7-6-10-19(21)20(23(27)24(29)30)16-22(28)26-14-12-25(13-15-26)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,29,30)
InChIKeyJPDHMVDRPADXKU-UHFFFAOYSA-N
XLogP3.25
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 6733236
3-[2-(cyclohexylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 126476902
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
3-ethyl-1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 42572847
1-(4-benzylpiperazin-1-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680052
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 6615586) is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is JPDHMVDRPADXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-27-21-11-7-6-10-19(21)20(23(27)24(29)30)16-22(28)26-14-12-25(13-15-26)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,29,30).
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 6615586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).