3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid

C21H29N3O3 — CID 11058629

IUPAC3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1cn(CCCC2CCNCC2)c2ccccc12
InChIInChI=1S/C21H29N3O3/c25-20(23-12-9-21(26)27)14-17-15-24(19-6-2-1-5-18(17)19)13-3-4-16-7-10-22-11-8-16/h1-2,5-6,15-16,22H,3-4,7-14H2,(H,23,25)(H,26,27)
InChIKeyPMKCWJLUERHPTP-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.55
Rot. Bonds9

About 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid

3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid (PubChem CID 11058629) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid
PubChem CID11058629
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1cn(CCCC2CCNCC2)c2ccccc12
InChIInChI=1S/C21H29N3O3/c25-20(23-12-9-21(26)27)14-17-15-24(19-6-2-1-5-18(17)19)13-3-4-16-7-10-22-11-8-16/h1-2,5-6,15-16,22H,3-4,7-14H2,(H,23,25)(H,26,27)
InChIKeyPMKCWJLUERHPTP-UHFFFAOYSA-N
XLogP2.55
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid (CID 11058629) is 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cc1cn(CCCC2CCNCC2)c2ccccc12.
What is the InChIKey of 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is PMKCWJLUERHPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-20(23-12-9-21(26)27)14-17-15-24(19-6-2-1-5-18(17)19)13-3-4-16-7-10-22-11-8-16/h1-2,5-6,15-16,22H,3-4,7-14H2,(H,23,25)(H,26,27).
What are the key properties of 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid?
3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 371.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(3-piperidin-4-ylpropyl)indol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 11058629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).