2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid

C32H28BrNO5 — CID 66875317

IUPAC2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2CN(C(=O)OCc2ccccc2)C2CCc3ccccc32)c1
InChIInChI=1S/C32H28BrNO5/c33-26-14-16-30(39-27-11-6-9-23(17-27)18-31(35)36)25(19-26)20-34(29-15-13-24-10-4-5-12-28(24)29)32(37)38-21-22-7-2-1-3-8-22/h1-12,14,16-17,19,29H,13,15,18,20-21H2,(H,35,36)
InChIKeyKLQQHJMTUUYPSK-UHFFFAOYSA-N
MW586.48 g/mol
LogP7.69
Rot. Bonds9

About 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid

2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid (PubChem CID 66875317) has the molecular formula C32H28BrNO5 and a molecular weight of 586.48 g/mol. Its IUPAC name is 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
PubChem CID66875317
Molecular FormulaC32H28BrNO5
Molecular Weight586.48 g/mol
Exact Mass585.12
IUPAC Name2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Br)cc2CN(C(=O)OCc2ccccc2)C2CCc3ccccc32)c1
InChIInChI=1S/C32H28BrNO5/c33-26-14-16-30(39-27-11-6-9-23(17-27)18-31(35)36)25(19-26)20-34(29-15-13-24-10-4-5-12-28(24)29)32(37)38-21-22-7-2-1-3-8-22/h1-12,14,16-17,19,29H,13,15,18,20-21H2,(H,35,36)
InChIKeyKLQQHJMTUUYPSK-UHFFFAOYSA-N
XLogP7.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid (CID 66875317) is 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ccc(Br)cc2CN(C(=O)OCc2ccccc2)C2CCc3ccccc32)c1.
What is the InChIKey of 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid?
The InChIKey is KLQQHJMTUUYPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrNO5/c33-26-14-16-30(39-27-11-6-9-23(17-27)18-31(35)36)25(19-26)20-34(29-15-13-24-10-4-5-12-28(24)29)32(37)38-21-22-7-2-1-3-8-22/h1-12,14,16-17,19,29H,13,15,18,20-21H2,(H,35,36).
What are the key properties of 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid?
2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid has a molecular weight of 586.48 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-bromo-2-[[2,3-dihydro-1H-inden-1-yl(phenylmethoxycarbonyl)amino]methyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 66875317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).