2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid

C20H28N4O3 — CID 122001295

IUPAC2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C20H28N4O3/c1-2-24(13-19(25)26)16-10-15(11-16)23-20(27)21-9-5-6-14-12-22-18-8-4-3-7-17(14)18/h3-4,7-8,12,15-16,22H,2,5-6,9-11,13H2,1H3,(H,25,26)(H2,21,23,27)
InChIKeyPYGRXMAXXWVYKI-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.34
Rot. Bonds9

About 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122001295) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122001295
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C20H28N4O3/c1-2-24(13-19(25)26)16-10-15(11-16)23-20(27)21-9-5-6-14-12-22-18-8-4-3-7-17(14)18/h3-4,7-8,12,15-16,22H,2,5-6,9-11,13H2,1H3,(H,25,26)(H2,21,23,27)
InChIKeyPYGRXMAXXWVYKI-UHFFFAOYSA-N
XLogP2.34
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122026653
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
1-(3-hydroxypropyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108819
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55590613
2-[acetyl(cyclopropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113158350
2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152
1-(1-hydroxypentan-3-yl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111455371
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 129367988
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
1-(2-hydroxy-1-phenylethyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108824
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111455373

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122001295) is 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is PYGRXMAXXWVYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-24(13-19(25)26)16-10-15(11-16)23-20(27)21-9-5-6-14-12-22-18-8-4-3-7-17(14)18/h3-4,7-8,12,15-16,22H,2,5-6,9-11,13H2,1H3,(H,25,26)(H2,21,23,27).
What are the key properties of 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122001295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).