1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine

C18H22ClN5 — CID 146338613

IUPAC1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine
SMILESC/N=C1\Nc2cc(-n3cc(CN(C)C)cn3)c(Cl)cc2C12CCC2
InChIInChI=1S/C18H22ClN5/c1-20-17-18(5-4-6-18)13-7-14(19)16(8-15(13)22-17)24-11-12(9-21-24)10-23(2)3/h7-9,11H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyDBISWCIYKZTAFC-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.46
Rot. Bonds3

About 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine

1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 146338613) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine
PubChem CID146338613
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC Name1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine
SMILESC/N=C1\Nc2cc(-n3cc(CN(C)C)cn3)c(Cl)cc2C12CCC2
InChIInChI=1S/C18H22ClN5/c1-20-17-18(5-4-6-18)13-7-14(19)16(8-15(13)22-17)24-11-12(9-21-24)10-23(2)3/h7-9,11H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyDBISWCIYKZTAFC-UHFFFAOYSA-N
XLogP3.46
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine (CID 146338613) is 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine is C/N=C1\Nc2cc(-n3cc(CN(C)C)cn3)c(Cl)cc2C12CCC2.
What is the InChIKey of 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is DBISWCIYKZTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5/c1-20-17-18(5-4-6-18)13-7-14(19)16(8-15(13)22-17)24-11-12(9-21-24)10-23(2)3/h7-9,11H,4-6,10H2,1-3H3,(H,20,22).
What are the key properties of 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine?
1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 343.86 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methyliminospiro[1H-indole-3,1'-cyclobutane]-6-yl)pyrazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 146338613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).