3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid

C16H21N3O3 — CID 174722103

IUPAC3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
SMILESNC(CC(=O)O)c1c[nH]c2ccc(OC3CCNCC3)cc12
InChIInChI=1S/C16H21N3O3/c17-14(8-16(20)21)13-9-19-15-2-1-11(7-12(13)15)22-10-3-5-18-6-4-10/h1-2,7,9-10,14,18-19H,3-6,8,17H2,(H,20,21)
InChIKeyPMYAPIKQCGGVAE-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.77
Rot. Bonds5

About 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid

3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid (PubChem CID 174722103) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
PubChem CID174722103
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
SMILESNC(CC(=O)O)c1c[nH]c2ccc(OC3CCNCC3)cc12
InChIInChI=1S/C16H21N3O3/c17-14(8-16(20)21)13-9-19-15-2-1-11(7-12(13)15)22-10-3-5-18-6-4-10/h1-2,7,9-10,14,18-19H,3-6,8,17H2,(H,20,21)
InChIKeyPMYAPIKQCGGVAE-UHFFFAOYSA-N
XLogP1.77
TPSA100.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 82617027
2-(2-hydroxy-4-piperidin-4-yloxyphenyl)acetic acid
CID 84618104
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
(1R)-1-(5-methoxy-1H-indol-3-yl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171199753
(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002
2-(6-piperidin-4-yloxynaphthalen-2-yl)acetic acid
CID 170886812
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
CID 117483188
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid (CID 174722103) is 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid is NC(CC(=O)O)c1c[nH]c2ccc(OC3CCNCC3)cc12.
What is the InChIKey of 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
The InChIKey is PMYAPIKQCGGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c17-14(8-16(20)21)13-9-19-15-2-1-11(7-12(13)15)22-10-3-5-18-6-4-10/h1-2,7,9-10,14,18-19H,3-6,8,17H2,(H,20,21).
What are the key properties of 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 174722103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).