2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid

C16H19N3O2 — CID 114528792

IUPAC2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCn1ccnc1CCN1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-18-9-7-17-15(18)6-8-19-11-12(10-16(20)21)13-4-2-3-5-14(13)19/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
InChIKeyJRHIGHZZMWGYFA-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.04
Rot. Bonds5

About 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid

2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 114528792) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID114528792
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCn1ccnc1CCN1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-18-9-7-17-15(18)6-8-19-11-12(10-16(20)21)13-4-2-3-5-14(13)19/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
InChIKeyJRHIGHZZMWGYFA-UHFFFAOYSA-N
XLogP2.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid (CID 114528792) is 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid is Cn1ccnc1CCN1CC(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is JRHIGHZZMWGYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-9-7-17-15(18)6-8-19-11-12(10-16(20)21)13-4-2-3-5-14(13)19/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 285.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 114528792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).