2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride

C19H24Cl3N3 — CID 12801634

IUPAC2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride
SMILESCN1CCC2(CC1)CN(c1ccccc1N)c1cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C19H22ClN3.2ClH/c1-22-10-8-19(9-11-22)13-23(17-5-3-2-4-16(17)21)18-12-14(20)6-7-15(18)19;;/h2-7,12H,8-11,13,21H2,1H3;2*1H
InChIKeyCFZZFJCPXWURMN-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.88
Rot. Bonds1

About 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride

2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride (PubChem CID 12801634) has the molecular formula C19H24Cl3N3 and a molecular weight of 400.78 g/mol. Its IUPAC name is 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride
PubChem CID12801634
Molecular FormulaC19H24Cl3N3
Molecular Weight400.78 g/mol
Exact Mass399.10
IUPAC Name2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride
SMILESCN1CCC2(CC1)CN(c1ccccc1N)c1cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C19H22ClN3.2ClH/c1-22-10-8-19(9-11-22)13-23(17-5-3-2-4-16(17)21)18-12-14(20)6-7-15(18)19;;/h2-7,12H,8-11,13,21H2,1H3;2*1H
InChIKeyCFZZFJCPXWURMN-UHFFFAOYSA-N
XLogP4.88
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride?
The IUPAC name of 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride (CID 12801634) is 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride.
What is the SMILES notation for 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride?
The canonical SMILES for 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride is CN1CCC2(CC1)CN(c1ccccc1N)c1cc(Cl)ccc12.Cl.Cl.
What is the InChIKey of 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride?
The InChIKey is CFZZFJCPXWURMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3.2ClH/c1-22-10-8-19(9-11-22)13-23(17-5-3-2-4-16(17)21)18-12-14(20)6-7-15(18)19;;/h2-7,12H,8-11,13,21H2,1H3;2*1H.
What are the key properties of 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride?
2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride has a molecular weight of 400.78 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)aniline;dihydrochloride is sourced from PubChem (CID 12801634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).