methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate

C30H31N3O3 — CID 121438324

IUPACmethyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C30H31N3O3/c1-36-30(35)25-20-31-26-15-14-21(18-24(25)26)19-28(34)32-29(22-10-4-2-5-11-22)23-12-6-7-13-27(23)33-16-8-3-9-17-33/h2,4-7,10-15,18,20,29,31H,3,8-9,16-17,19H2,1H3,(H,32,34)
InChIKeyZAQUIHDDJOLRMB-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.39
Rot. Bonds7

About methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate

methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate (PubChem CID 121438324) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
PubChem CID121438324
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Namemethyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C30H31N3O3/c1-36-30(35)25-20-31-26-15-14-21(18-24(25)26)19-28(34)32-29(22-10-4-2-5-11-22)23-12-6-7-13-27(23)33-16-8-3-9-17-33/h2,4-7,10-15,18,20,29,31H,3,8-9,16-17,19H2,1H3,(H,32,34)
InChIKeyZAQUIHDDJOLRMB-UHFFFAOYSA-N
XLogP5.39
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate (CID 121438324) is methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccccc3N3CCCCC3)cc12.
What is the InChIKey of methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate?
The InChIKey is ZAQUIHDDJOLRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-36-30(35)25-20-31-26-15-14-21(18-24(25)26)19-28(34)32-29(22-10-4-2-5-11-22)23-12-6-7-13-27(23)33-16-8-3-9-17-33/h2,4-7,10-15,18,20,29,31H,3,8-9,16-17,19H2,1H3,(H,32,34).
What are the key properties of methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate?
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 121438324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).