3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid

C20H25N3O4 — CID 66739470

IUPAC3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)C(=O)NCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C20H25N3O4/c24-18(25)8-12-23-14-16(15-6-2-3-7-17(15)23)19(26)20(27)21-9-13-22-10-4-1-5-11-22/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,27)(H,24,25)
InChIKeyYSFJFNIEAONWFL-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.90
Rot. Bonds8

About 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid

3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid (PubChem CID 66739470) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid
PubChem CID66739470
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)C(=O)NCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C20H25N3O4/c24-18(25)8-12-23-14-16(15-6-2-3-7-17(15)23)19(26)20(27)21-9-13-22-10-4-1-5-11-22/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,27)(H,24,25)
InChIKeyYSFJFNIEAONWFL-UHFFFAOYSA-N
XLogP1.90
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-piperidin-1-ylethyl)indol-3-yl]acetic acid
CID 28783033
2-oxo-N-(3-piperidin-1-ylpropyl)-2-(1-propan-2-ylindol-3-yl)acetamide;hydrochloride
CID 66739507
N-(3,3-diphenylpropyl)-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 16808104
[1-[2-(azepan-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11537904
2-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]acetic acid
CID 61493986
2-oxo-N-(2-piperidin-1-ylethyl)-2-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 46222156
1-benzyl-N-[2-(4-benzylpiperazin-1-yl)ethyl]indole-3-carboxamide
CID 10623524
1-[1-[4-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]butyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248812
N-[3-(diethylamino)propyl]-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7162399
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 43957356
1-[1-[6-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54580817
N-(2-morpholin-4-ium-4-ylethyl)-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7162401

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid (CID 66739470) is 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)C(=O)NCCN2CCCCC2)c2ccccc21.
What is the InChIKey of 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid?
The InChIKey is YSFJFNIEAONWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-18(25)8-12-23-14-16(15-6-2-3-7-17(15)23)19(26)20(27)21-9-13-22-10-4-1-5-11-22/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,27)(H,24,25).
What are the key properties of 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid?
3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid has a molecular weight of 371.44 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-oxo-2-(2-piperidin-1-ylethylamino)acetyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 66739470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).