tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate

C36H37N3O3 — CID 91291112

IUPACtert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIInChI=1S/C36H37N3O3/c1-35(2,3)42-33(40)24-28-12-9-21-37-31(28)25-38-22-19-36(20-23-38)30-13-7-8-14-32(30)39(34(36)41)29-17-15-27(16-18-29)26-10-5-4-6-11-26/h4-18,21H,19-20,22-25H2,1-3H3
InChIKeyDKARURYZDOQYPH-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.84
Rot. Bonds6

About tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate

tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate (PubChem CID 91291112) has the molecular formula C36H37N3O3 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate
PubChem CID91291112
Molecular FormulaC36H37N3O3
Molecular Weight559.71 g/mol
Exact Mass559.28
IUPAC Nametert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIInChI=1S/C36H37N3O3/c1-35(2,3)42-33(40)24-28-12-9-21-37-31(28)25-38-22-19-36(20-23-38)30-13-7-8-14-32(30)39(34(36)41)29-17-15-27(16-18-29)26-10-5-4-6-11-26/h4-18,21H,19-20,22-25H2,1-3H3
InChIKeyDKARURYZDOQYPH-UHFFFAOYSA-N
XLogP6.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate (CID 91291112) is tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccccc12.
What is the InChIKey of tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate?
The InChIKey is DKARURYZDOQYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O3/c1-35(2,3)42-33(40)24-28-12-9-21-37-31(28)25-38-22-19-36(20-23-38)30-13-7-8-14-32(30)39(34(36)41)29-17-15-27(16-18-29)26-10-5-4-6-11-26/h4-18,21H,19-20,22-25H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate?
tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate has a molecular weight of 559.71 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-1'-yl]methyl]-3-pyridinyl]acetate is sourced from PubChem (CID 91291112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).