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

C23H25N3O3 — CID 3238984

IUPAC3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-24-20-10-6-5-9-18(20)19(22(24)23(28)29)15-21(27)26-13-11-25(12-14-26)16-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,28,29)
InChIKeyFSMDIZWRHBJPFG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.76
Rot. Bonds5

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

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 3238984) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID3238984
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-24-20-10-6-5-9-18(20)19(22(24)23(28)29)15-21(27)26-13-11-25(12-14-26)16-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,28,29)
InChIKeyFSMDIZWRHBJPFG-UHFFFAOYSA-N
XLogP2.76
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.76
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-ethylindole-2-carboxylic acid
CID 6615586
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083
2-(1,2-dimethylindol-3-yl)-1-piperidin-1-ylethanone
CID 110768819
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-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 3238984) is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is FSMDIZWRHBJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-24-20-10-6-5-9-18(20)19(22(24)23(28)29)15-21(27)26-13-11-25(12-14-26)16-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,28,29).
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 2.76, 5 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-methylindole-2-carboxylic acid is sourced from PubChem (CID 3238984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).