1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C18H24ClN3O — CID 71472249

IUPAC1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC3(CCC3)c3ccc(Cl)cc32)CCN1
InChIInChI=1S/C18H24ClN3O/c1-13-10-21(8-7-20-13)11-17(23)22-12-18(5-2-6-18)15-4-3-14(19)9-16(15)22/h3-4,9,13,20H,2,5-8,10-12H2,1H3/t13-/m1/s1
InChIKeyNIPZWSCPBRUQJE-CYBMUJFWSA-N
MW333.86 g/mol
LogP2.40
Rot. Bonds2

About 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71472249) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71472249
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC3(CCC3)c3ccc(Cl)cc32)CCN1
InChIInChI=1S/C18H24ClN3O/c1-13-10-21(8-7-20-13)11-17(23)22-12-18(5-2-6-18)15-4-3-14(19)9-16(15)22/h3-4,9,13,20H,2,5-8,10-12H2,1H3/t13-/m1/s1
InChIKeyNIPZWSCPBRUQJE-CYBMUJFWSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71472249) is 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC3(CCC3)c3ccc(Cl)cc32)CCN1.
What is the InChIKey of 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is NIPZWSCPBRUQJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-13-10-21(8-7-20-13)11-17(23)22-12-18(5-2-6-18)15-4-3-14(19)9-16(15)22/h3-4,9,13,20H,2,5-8,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 333.86 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorospiro[2H-indole-3,1'-cyclobutane]-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).