2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid

C16H19N3O2 — CID 80575696

IUPAC2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCCn1cc(CN2CC(CC(=O)O)c3ccccc32)cn1
InChIInChI=1S/C16H19N3O2/c1-2-19-10-12(8-17-19)9-18-11-13(7-16(20)21)14-5-3-4-6-15(14)18/h3-6,8,10,13H,2,7,9,11H2,1H3,(H,20,21)
InChIKeyKTVUKLOLJZWMPV-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.48
Rot. Bonds5

About 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid

2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80575696) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80575696
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCCn1cc(CN2CC(CC(=O)O)c3ccccc32)cn1
InChIInChI=1S/C16H19N3O2/c1-2-19-10-12(8-17-19)9-18-11-13(7-16(20)21)14-5-3-4-6-15(14)18/h3-6,8,10,13H,2,7,9,11H2,1H3,(H,20,21)
InChIKeyKTVUKLOLJZWMPV-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid (CID 80575696) is 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid is CCn1cc(CN2CC(CC(=O)O)c3ccccc32)cn1.
What is the InChIKey of 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is KTVUKLOLJZWMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-19-10-12(8-17-19)9-18-11-13(7-16(20)21)14-5-3-4-6-15(14)18/h3-6,8,10,13H,2,7,9,11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 285.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).