2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone

C21H27N3O3 — CID 51935933

IUPAC2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccc2[nH]c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)c2c1
InChIInChI=1S/C21H27N3O3/c1-14-5-6-18-17(12-14)16(15(2)22-18)13-20(25)23-7-9-24(10-8-23)21(26)19-4-3-11-27-19/h5-6,12,19,22H,3-4,7-11,13H2,1-2H3/t19-/m0/s1
InChIKeyMKPLWFJKNJGCNH-IBGZPJMESA-N
MW369.47 g/mol
LogP2.18
Rot. Bonds3

About 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone

2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 51935933) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID51935933
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccc2[nH]c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)c2c1
InChIInChI=1S/C21H27N3O3/c1-14-5-6-18-17(12-14)16(15(2)22-18)13-20(25)23-7-9-24(10-8-23)21(26)19-4-3-11-27-19/h5-6,12,19,22H,3-4,7-11,13H2,1-2H3/t19-/m0/s1
InChIKeyMKPLWFJKNJGCNH-IBGZPJMESA-N
XLogP2.18
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.18
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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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801270
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 99780038
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92560101
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110801271
2-(6-fluoro-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 172548059
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110801256
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone (CID 51935933) is 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone is Cc1ccc2[nH]c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)c2c1.
What is the InChIKey of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is MKPLWFJKNJGCNH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-5-6-18-17(12-14)16(15(2)22-18)13-20(25)23-7-9-24(10-8-23)21(26)19-4-3-11-27-19/h5-6,12,19,22H,3-4,7-11,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone?
2-(2,5-dimethyl-1H-indol-3-yl)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 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)-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 51935933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).