benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]

C33H39N3O2 — CID 161487741

IUPACbenzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccccc12.c1ccc2c(c1)NCC21CCCCC1
InChIInChI=1S/C20H22N2O2.C13H17N/c23-19(24-14-16-6-2-1-3-7-16)22-12-10-20(11-13-22)15-21-18-9-5-4-8-17(18)20;1-4-8-13(9-5-1)10-14-12-7-3-2-6-11(12)13/h1-9,21H,10-15H2;2-3,6-7,14H,1,4-5,8-10H2
InChIKeyWFERFZCUKJFQBK-UHFFFAOYSA-N
MW509.69 g/mol
LogP7.10
Rot. Bonds2

About benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]

benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane] (PubChem CID 161487741) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane].

Molecular Properties

Compound Namebenzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]
PubChem CID161487741
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC Namebenzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccccc12.c1ccc2c(c1)NCC21CCCCC1
InChIInChI=1S/C20H22N2O2.C13H17N/c23-19(24-14-16-6-2-1-3-7-16)22-12-10-20(11-13-22)15-21-18-9-5-4-8-17(18)20;1-4-8-13(9-5-1)10-14-12-7-3-2-6-11(12)13/h1-9,21H,10-15H2;2-3,6-7,14H,1,4-5,8-10H2
InChIKeyWFERFZCUKJFQBK-UHFFFAOYSA-N
XLogP7.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The IUPAC name of benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane] (CID 161487741) is benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane].
What is the SMILES notation for benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The canonical SMILES for benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane] is O=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccccc12.c1ccc2c(c1)NCC21CCCCC1.
What is the InChIKey of benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The InChIKey is WFERFZCUKJFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C13H17N/c23-19(24-14-16-6-2-1-3-7-16)22-12-10-20(11-13-22)15-21-18-9-5-4-8-17(18)20;1-4-8-13(9-5-1)10-14-12-7-3-2-6-11(12)13/h1-9,21H,10-15H2;2-3,6-7,14H,1,4-5,8-10H2.
What are the key properties of benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane]?
benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane] has a molecular weight of 509.69 g/mol, XLogP of 7.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate;spiro[1,2-dihydroindole-3,1'-cyclohexane] is sourced from PubChem (CID 161487741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).