2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide

C23H26N4O2 — CID 46443208

IUPAC2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
SMILESCc1ccc2[nH]c(C)c(CC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c2c1
InChIInChI=1S/C23H26N4O2/c1-15-3-8-21-20(11-15)19(16(2)26-21)12-22(28)25-13-17-4-6-18(7-5-17)27-10-9-24-23(29)14-27/h3-8,11,26H,9-10,12-14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyUKJJLDZNZIXRQR-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.58
Rot. Bonds5

About 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide

2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 46443208) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID46443208
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
SMILESCc1ccc2[nH]c(C)c(CC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c2c1
InChIInChI=1S/C23H26N4O2/c1-15-3-8-21-20(11-15)19(16(2)26-21)12-22(28)25-13-17-4-6-18(7-5-17)27-10-9-24-23(29)14-27/h3-8,11,26H,9-10,12-14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyUKJJLDZNZIXRQR-UHFFFAOYSA-N
XLogP2.58
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 46591179
2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464817
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
CID 55683083
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55664078
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39474252

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide (CID 46443208) is 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide is Cc1ccc2[nH]c(C)c(CC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c2c1.
What is the InChIKey of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is UKJJLDZNZIXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15-3-8-21-20(11-15)19(16(2)26-21)12-22(28)25-13-17-4-6-18(7-5-17)27-10-9-24-23(29)14-27/h3-8,11,26H,9-10,12-14H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide?
2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 390.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 46443208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).