methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate

C31H33N3O3 — CID 121438412

IUPACmethyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3cccc(N4CCCCC4)c3)cc12
InChIInChI=1S/C31H33N3O3/c1-37-30(36)20-25-21-32-28-14-13-22(17-27(25)28)18-29(35)33-31(23-9-4-2-5-10-23)24-11-8-12-26(19-24)34-15-6-3-7-16-34/h2,4-5,8-14,17,19,21,31-32H,3,6-7,15-16,18,20H2,1H3,(H,33,35)
InChIKeyUWLNOHLPGXPZMJ-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.32
Rot. Bonds8

About methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate

methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate (PubChem CID 121438412) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate
PubChem CID121438412
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Namemethyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3cccc(N4CCCCC4)c3)cc12
InChIInChI=1S/C31H33N3O3/c1-37-30(36)20-25-21-32-28-14-13-22(17-27(25)28)18-29(35)33-31(23-9-4-2-5-10-23)24-11-8-12-26(19-24)34-15-6-3-7-16-34/h2,4-5,8-14,17,19,21,31-32H,3,6-7,15-16,18,20H2,1H3,(H,33,35)
InChIKeyUWLNOHLPGXPZMJ-UHFFFAOYSA-N
XLogP5.32
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate with MolForge

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Related Compounds

2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
CID 121438223
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
CID 121438324
3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438428
tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438242
3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438366
tert-butyl 3-[5-[2-[[(5-methyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438229
tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438620
3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438297
tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438493
3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438491
tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438166
3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438275

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate (CID 121438412) is methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3cccc(N4CCCCC4)c3)cc12.
What is the InChIKey of methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate?
The InChIKey is UWLNOHLPGXPZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-37-30(36)20-25-21-32-28-14-13-22(17-27(25)28)18-29(35)33-31(23-9-4-2-5-10-23)24-11-8-12-26(19-24)34-15-6-3-7-16-34/h2,4-5,8-14,17,19,21,31-32H,3,6-7,15-16,18,20H2,1H3,(H,33,35).
What are the key properties of methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate?
methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate has a molecular weight of 495.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 121438412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).