(2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride

C18H28Cl3N3O — CID 127023621

IUPAC(2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21.Cl.Cl
InChIInChI=1S/C18H26ClN3O.2ClH/c1-12(2)9-15(20)17(23)22-11-18(5-7-21-8-6-18)14-10-13(19)3-4-16(14)22;;/h3-4,10,12,15,21H,5-9,11,20H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyQZZMPKUPPGTQPF-CKUXDGONSA-N
MW408.80 g/mol
LogP3.52
Rot. Bonds3

About (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride

(2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride (PubChem CID 127023621) has the molecular formula C18H28Cl3N3O and a molecular weight of 408.80 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride
PubChem CID127023621
Molecular FormulaC18H28Cl3N3O
Molecular Weight408.80 g/mol
Exact Mass407.13
IUPAC Name(2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21.Cl.Cl
InChIInChI=1S/C18H26ClN3O.2ClH/c1-12(2)9-15(20)17(23)22-11-18(5-7-21-8-6-18)14-10-13(19)3-4-16(14)22;;/h3-4,10,12,15,21H,5-9,11,20H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyQZZMPKUPPGTQPF-CKUXDGONSA-N
XLogP3.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-N-[2-(5-chloro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11418931
3-{4-[4-(4-chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 11524413
3-{4-[4-(4-Chlorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11589069
3-{4-[4-(3-Chlorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 11653869
3-{4-[4-(4-Chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24829343
3-{4-[4-(3-Chloro-4-fluorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 24853955
3-{4-[4-(3-Chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-6-fluoro-1,3-dihydro-2H-indol-2-one
CID 24854041
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
CID 24854273
(3~{s},3'~{s},4'~{s})-4'-Azanyl-6-Chloranyl-3'-(3-Chlorophenyl)-1'-(2,2-Dimethylpropyl)spiro[1~{h}-Indole-3,2'-Pyrrolidine]-2-One
CID 122198471
3-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]butyl]-3-ethyl-1H-indol-2-one
CID 24854371
5,7-Dichloro-3-{4-[4-(4-chlorophenyl)-piperazin-1-yl]-butyl}-3-ethyl-1,3-dihydro-2H-indol-2-one
CID 11525867
3-[4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one
CID 11582132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride (CID 127023621) is (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride?
The InChIKey is QZZMPKUPPGTQPF-CKUXDGONSA-N. The full InChI is InChI=1S/C18H26ClN3O.2ClH/c1-12(2)9-15(20)17(23)22-11-18(5-7-21-8-6-18)14-10-13(19)3-4-16(14)22;;/h3-4,10,12,15,21H,5-9,11,20H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride?
(2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride has a molecular weight of 408.80 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(5-chlorospiro[2H-indole-3,4'-piperidine]-1-yl)-4-methylpentan-1-one;dihydrochloride is sourced from PubChem (CID 127023621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).