3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid

C26H27NO2 — CID 23157599

IUPAC3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc2c(c1)CCC2Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H27NO2/c1-17-4-3-5-18(2)26(17)21-9-13-23-20(16-21)10-14-24(23)27-22-11-6-19(7-12-22)8-15-25(28)29/h3-7,9,11-13,16,24,27H,8,10,14-15H2,1-2H3,(H,28,29)
InChIKeyDKUUJUQCGDPQQM-UHFFFAOYSA-N
MW385.51 g/mol
LogP6.09
Rot. Bonds6

About 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid

3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid (PubChem CID 23157599) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid
PubChem CID23157599
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc2c(c1)CCC2Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H27NO2/c1-17-4-3-5-18(2)26(17)21-9-13-23-20(16-21)10-14-24(23)27-22-11-6-19(7-12-22)8-15-25(28)29/h3-7,9,11-13,16,24,27H,8,10,14-15H2,1-2H3,(H,28,29)
InChIKeyDKUUJUQCGDPQQM-UHFFFAOYSA-N
XLogP6.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid (CID 23157599) is 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid is Cc1cccc(C)c1-c1ccc2c(c1)CCC2Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
The InChIKey is DKUUJUQCGDPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-17-4-3-5-18(2)26(17)21-9-13-23-20(16-21)10-14-24(23)27-22-11-6-19(7-12-22)8-15-25(28)29/h3-7,9,11-13,16,24,27H,8,10,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid has a molecular weight of 385.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 23157599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).