1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone

C23H25N3O2 — CID 4787043

IUPAC1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1
InChIInChI=1S/C23H25N3O2/c1-15-16(2)24-22-9-6-19(14-21(15)22)23(28)26-12-10-25(11-13-26)20-7-4-18(5-8-20)17(3)27/h4-9,14,24H,10-13H2,1-3H3
InChIKeyJRYQVEDQBLZWBL-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.95
Rot. Bonds3

About 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 4787043) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID4787043
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1
InChIInChI=1S/C23H25N3O2/c1-15-16(2)24-22-9-6-19(14-21(15)22)23(28)26-12-10-25(11-13-26)20-7-4-18(5-8-20)17(3)27/h4-9,14,24H,10-13H2,1-3H3
InChIKeyJRYQVEDQBLZWBL-UHFFFAOYSA-N
XLogP3.95
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 4787043) is 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is JRYQVEDQBLZWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-16(2)24-22-9-6-19(14-21(15)22)23(28)26-12-10-25(11-13-26)20-7-4-18(5-8-20)17(3)27/h4-9,14,24H,10-13H2,1-3H3.
What are the key properties of 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 375.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 4787043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).