1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]

C23H28Cl2N2 — CID 58172220

IUPAC1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]
SMILESCC(C)(C)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H28Cl2N2/c1-22(2,3)27-16-23(20-14-19(25)8-9-21(20)27)10-12-26(13-11-23)15-17-4-6-18(24)7-5-17/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyJMXBWVMHTNXMAF-UHFFFAOYSA-N
MW403.40 g/mol
LogP6.15
Rot. Bonds2

About 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]

1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine] (PubChem CID 58172220) has the molecular formula C23H28Cl2N2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]
PubChem CID58172220
Molecular FormulaC23H28Cl2N2
Molecular Weight403.40 g/mol
Exact Mass402.16
IUPAC Name1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]
SMILESCC(C)(C)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H28Cl2N2/c1-22(2,3)27-16-23(20-14-19(25)8-9-21(20)27)10-12-26(13-11-23)15-17-4-6-18(24)7-5-17/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyJMXBWVMHTNXMAF-UHFFFAOYSA-N
XLogP6.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine] (CID 58172220) is 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine] is CC(C)(C)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]?
The InChIKey is JMXBWVMHTNXMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2/c1-22(2,3)27-16-23(20-14-19(25)8-9-21(20)27)10-12-26(13-11-23)15-17-4-6-18(24)7-5-17/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]?
1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine] has a molecular weight of 403.40 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 58172220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).