3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

C30H39N3O3 — CID 121438271

IUPAC3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
SMILESCCCCC(NC(=O)Cc1ccc2[nH]cc(CCC(=O)O)c2c1)c1ccc(C)cc1N1CCCCC1
InChIInChI=1S/C30H39N3O3/c1-3-4-8-27(24-12-9-21(2)17-28(24)33-15-6-5-7-16-33)32-29(34)19-22-10-13-26-25(18-22)23(20-31-26)11-14-30(35)36/h9-10,12-13,17-18,20,27,31H,3-8,11,14-16,19H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyQMCINFVVAFTCAK-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.07
Rot. Bonds11

About 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438271) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
PubChem CID121438271
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
SMILESCCCCC(NC(=O)Cc1ccc2[nH]cc(CCC(=O)O)c2c1)c1ccc(C)cc1N1CCCCC1
InChIInChI=1S/C30H39N3O3/c1-3-4-8-27(24-12-9-21(2)17-28(24)33-15-6-5-7-16-33)32-29(34)19-22-10-13-26-25(18-22)23(20-31-26)11-14-30(35)36/h9-10,12-13,17-18,20,27,31H,3-8,11,14-16,19H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyQMCINFVVAFTCAK-UHFFFAOYSA-N
XLogP6.07
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438366
3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438428
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-piperidin-1-ylphenyl)-2-phenylacetyl]amino]methyl]-1H-indol-3-yl]propanoate
CID 121438512
2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
CID 121438223
tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438242
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
CID 58625223
4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
CID 54293005
3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438297
tert-butyl 3-[5-[2-[[3-methyl-1-(4-methyl-2-propan-2-yloxyphenyl)butyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438194

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438271) is 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is CCCCC(NC(=O)Cc1ccc2[nH]cc(CCC(=O)O)c2c1)c1ccc(C)cc1N1CCCCC1.
What is the InChIKey of 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is QMCINFVVAFTCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-3-4-8-27(24-12-9-21(2)17-28(24)33-15-6-5-7-16-33)32-29(34)19-22-10-13-26-25(18-22)23(20-31-26)11-14-30(35)36/h9-10,12-13,17-18,20,27,31H,3-8,11,14-16,19H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).