1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one

C19H25Cl2N3O2 — CID 118581867

IUPAC1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(O)Cn1c(CN2CCNC(C)(C)C2=O)cc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C19H25Cl2N3O2/c1-18(2,26)11-24-13(7-12-8-14(20)15(21)9-16(12)24)10-23-6-5-22-19(3,4)17(23)25/h7-9,22,26H,5-6,10-11H2,1-4H3
InChIKeyCEFDDJBZQDJAFE-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.43
Rot. Bonds4

About 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one

1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 118581867) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID118581867
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(O)Cn1c(CN2CCNC(C)(C)C2=O)cc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C19H25Cl2N3O2/c1-18(2,26)11-24-13(7-12-8-14(20)15(21)9-16(12)24)10-23-6-5-22-19(3,4)17(23)25/h7-9,22,26H,5-6,10-11H2,1-4H3
InChIKeyCEFDDJBZQDJAFE-UHFFFAOYSA-N
XLogP3.43
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethyl piperidin-4-yl)-2,4-pentadienamide
CID 9890618
(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 11510991
(2Z,4Z)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 44346597
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxypenta-2,4-dienamide
CID 44533114
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533166
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533167
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide
CID 44533509
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide
CID 44533119
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(2,4,5-trimethylpiperazin-1-yl)propyl]penta-2,4-dienamide
CID 44533148
2-[5-chloro-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]-N-cyclopropylacetamide
CID 155557426
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]penta-2,4-dienamide
CID 44533195
3-(2-acetyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-methylpropanamide
CID 76310338

Frequently Asked Questions

What is the IUPAC name of 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 118581867) is 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one is CC(C)(O)Cn1c(CN2CCNC(C)(C)C2=O)cc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is CEFDDJBZQDJAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2/c1-18(2,26)11-24-13(7-12-8-14(20)15(21)9-16(12)24)10-23-6-5-22-19(3,4)17(23)25/h7-9,22,26H,5-6,10-11H2,1-4H3.
What are the key properties of 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one?
1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 398.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,6-dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 118581867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).