[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone

C17H23N3O3 — CID 167764803

IUPAC[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESCOC(CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)OC
InChIInChI=1S/C17H23N3O3/c1-22-16(23-2)12-19-7-9-20(10-8-19)17(21)15-11-13-5-3-4-6-14(13)18-15/h3-6,11,16,18H,7-10,12H2,1-2H3
InChIKeySRECUVMXNQYMPH-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.54
Rot. Bonds5

About [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone

[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 167764803) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID167764803
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESCOC(CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)OC
InChIInChI=1S/C17H23N3O3/c1-22-16(23-2)12-19-7-9-20(10-8-19)17(21)15-11-13-5-3-4-6-14(13)18-15/h3-6,11,16,18H,7-10,12H2,1-2H3
InChIKeySRECUVMXNQYMPH-UHFFFAOYSA-N
XLogP1.54
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
1H-indol-2-yl-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 26313190
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile
CID 51107120
(2S)-2-amino-1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119767401
(2R)-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 124691123
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
(2S)-2-amino-1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119767428
methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 51819746
(4-benzhydrylpiperazin-1-yl)-(1H-indol-2-yl)methanone
CID 4231166
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone (CID 167764803) is [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone is COC(CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)OC.
What is the InChIKey of [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is SRECUVMXNQYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-22-16(23-2)12-19-7-9-20(10-8-19)17(21)15-11-13-5-3-4-6-14(13)18-15/h3-6,11,16,18H,7-10,12H2,1-2H3.
What are the key properties of [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone?
[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 167764803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).