(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

C23H25N3O2 — CID 96578620

IUPAC(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2=O)cc1
InChIInChI=1S/C23H25N3O2/c1-14-8-10-18(11-9-14)26-12-15(2)25(13-21(26)27)23(28)20-7-5-6-19-16(3)17(4)24-22(19)20/h5-11,15,24H,12-13H2,1-4H3/t15-/m0/s1
InChIKeyCTIVZDQDHXIUAY-HNNXBMFYSA-N
MW375.47 g/mol
LogP3.97
Rot. Bonds2

About (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one (PubChem CID 96578620) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
PubChem CID96578620
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2=O)cc1
InChIInChI=1S/C23H25N3O2/c1-14-8-10-18(11-9-14)26-12-15(2)25(13-21(26)27)23(28)20-7-5-6-19-16(3)17(4)24-22(19)20/h5-11,15,24H,12-13H2,1-4H3/t15-/m0/s1
InChIKeyCTIVZDQDHXIUAY-HNNXBMFYSA-N
XLogP3.97
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70762552
(5S)-4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96577871
(5S)-4-[2-(difluoromethoxy)benzoyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96575172
(5R)-4-(3-ethyl-1H-indole-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96571413
5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 96576291
(5R)-4-(2-ethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580033
(5S)-4-(2-fluoro-6-methoxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 97041649
5-methyl-1-(4-methylphenyl)-4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-2-one
CID 70751338
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
(5R)-5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
CID 96582107
(5S)-4-(2,5-dimethylbenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
CID 96579712
(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
CID 133134961

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The IUPAC name of (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one (CID 96578620) is (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one is Cc1ccc(N2C[C@H](C)N(C(=O)c3cccc4c(C)c(C)[nH]c34)CC2=O)cc1.
What is the InChIKey of (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The InChIKey is CTIVZDQDHXIUAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-14-8-10-18(11-9-14)26-12-15(2)25(13-21(26)27)23(28)20-7-5-6-19-16(3)17(4)24-22(19)20/h5-11,15,24H,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 96578620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).