ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate

C26H27N3O2 — CID 57229550

IUPACethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2nc1N1CCCCC1
InChIInChI=1S/C26H27N3O2/c1-2-31-26(30)22-17-21-20-13-7-8-14-23(20)29(18-19-11-5-3-6-12-19)25(21)27-24(22)28-15-9-4-10-16-28/h3,5-8,11-14,17H,2,4,9-10,15-16,18H2,1H3
InChIKeyOJAJSZACKWTFKG-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.40
Rot. Bonds5

About ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate

ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate (PubChem CID 57229550) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate
PubChem CID57229550
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Nameethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2nc1N1CCCCC1
InChIInChI=1S/C26H27N3O2/c1-2-31-26(30)22-17-21-20-13-7-8-14-23(20)29(18-19-11-5-3-6-12-19)25(21)27-24(22)28-15-9-4-10-16-28/h3,5-8,11-14,17H,2,4,9-10,15-16,18H2,1H3
InChIKeyOJAJSZACKWTFKG-UHFFFAOYSA-N
XLogP5.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070
ethyl 2-(azepan-1-yl)-9-methylcarbazole-3-carboxylate
CID 43841999
ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706
(9-benzyl-2-ethylpyrido[2,3-b]indol-3-yl)-(4-bromophenyl)methanone
CID 15500836
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 1-benzyl-2-tri(propan-2-yl)silyloxyindole-3-carboxylate
CID 10049503
ethyl 5-[(E)-2-anthracen-9-ylethenyl]-1-benzyl-2-methylpyrrole-3-carboxylate
CID 71506551
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
ethyl 4-amino-9-[(4-methoxyphenyl)methyl]-2-methylpyrido[2,3-b]indole-3-carboxylate
CID 86744180
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 140992483

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate (CID 57229550) is ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2nc1N1CCCCC1.
What is the InChIKey of ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate?
The InChIKey is OJAJSZACKWTFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-31-26(30)22-17-21-20-13-7-8-14-23(20)29(18-19-11-5-3-6-12-19)25(21)27-24(22)28-15-9-4-10-16-28/h3,5-8,11-14,17H,2,4,9-10,15-16,18H2,1H3.
What are the key properties of ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate?
ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-2-piperidin-1-ylpyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 57229550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).