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

C17H16BrNO2 — CID 80576160

IUPAC2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccccc2Br)c2ccccc21
InChIInChI=1S/C17H16BrNO2/c18-15-7-3-1-5-12(15)10-19-11-13(9-17(20)21)14-6-2-4-8-16(14)19/h1-8,13H,9-11H2,(H,20,21)
InChIKeyOANQCNKAXPSWJB-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.03
Rot. Bonds4

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

2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80576160) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80576160
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccccc2Br)c2ccccc21
InChIInChI=1S/C17H16BrNO2/c18-15-7-3-1-5-12(15)10-19-11-13(9-17(20)21)14-6-2-4-8-16(14)19/h1-8,13H,9-11H2,(H,20,21)
InChIKeyOANQCNKAXPSWJB-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[[4-(hydroxymethyl)phenyl]methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 166178722
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-(thiophen-3-ylmethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578385
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80576163
2-[1-[3-(dimethylamino)-3-oxopropyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80578399
2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80575696
2-[1-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80575607

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid (CID 80576160) is 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid is O=C(O)CC1CN(Cc2ccccc2Br)c2ccccc21.
What is the InChIKey of 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is OANQCNKAXPSWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-7-3-1-5-12(15)10-19-11-13(9-17(20)21)14-6-2-4-8-16(14)19/h1-8,13H,9-11H2,(H,20,21).
What are the key properties of 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 346.22 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenyl)methyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80576160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).