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

C16H19N3O2 — CID 80575607

IUPAC2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCCn1ccnc1CN1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-2-18-8-7-17-15(18)11-19-10-12(9-16(20)21)13-5-3-4-6-14(13)19/h3-8,12H,2,9-11H2,1H3,(H,20,21)
InChIKeyWCSBNWXBTDIWDX-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.48
Rot. Bonds5

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

2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80575607) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80575607
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCCn1ccnc1CN1CC(CC(=O)O)c2ccccc21
InChIInChI=1S/C16H19N3O2/c1-2-18-8-7-17-15(18)11-19-10-12(9-16(20)21)13-5-3-4-6-14(13)19/h3-8,12H,2,9-11H2,1H3,(H,20,21)
InChIKeyWCSBNWXBTDIWDX-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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Related Compounds

2-[1-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydroindol-3-yl]acetic acid
CID 114528792
2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80576160
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80576163
2-[1-(thiophen-2-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578332
2-[1-(2-amino-2-oxoethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578328
2-[1-(3,3-dimethylbutyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578270
2-[1-(3-amino-2-methyl-3-oxopropyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578178
2-[1-(4-methylpentyl)-2,3-dihydroindol-3-yl]acetic acid
CID 83157358
2-[1-(3-ethoxypropyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578144
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
2-[1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80576138
2-(1-pentanoyl-2,3-dihydroindol-3-yl)acetic acid
CID 79024077

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid (CID 80575607) is 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid is CCn1ccnc1CN1CC(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is WCSBNWXBTDIWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-18-8-7-17-15(18)11-19-10-12(9-16(20)21)13-5-3-4-6-14(13)19/h3-8,12H,2,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[(1-ethylimidazol-2-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-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80575607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).