1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

C21H29ClN4O3 — CID 90251752

IUPAC1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cl)cc21
InChIInChI=1S/C21H29ClN4O3/c1-14-8-24(17(7-23-14)10-29-3)9-20(28)26-13-21(11-25(12-21)15(2)27)18-5-4-16(22)6-19(18)26/h4-6,14,17,23H,7-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyHUSMWCNFOBDGSL-RHSMWYFYSA-N
MW420.94 g/mol
LogP1.10
Rot. Bonds4

About 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90251752) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90251752
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cl)cc21
InChIInChI=1S/C21H29ClN4O3/c1-14-8-24(17(7-23-14)10-29-3)9-20(28)26-13-21(11-25(12-21)15(2)27)18-5-4-16(22)6-19(18)26/h4-6,14,17,23H,7-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyHUSMWCNFOBDGSL-RHSMWYFYSA-N
XLogP1.10
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90251752) is 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC2(CN(C(C)=O)C2)c2ccc(Cl)cc21.
What is the InChIKey of 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is HUSMWCNFOBDGSL-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-14-8-24(17(7-23-14)10-29-3)9-20(28)26-13-21(11-25(12-21)15(2)27)18-5-4-16(22)6-19(18)26/h4-6,14,17,23H,7-13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 420.94 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-acetyl-6-chlorospiro[2H-indole-3,3'-azetidine]-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90251752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).