2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid

C27H24N2O3 — CID 175498448

IUPAC2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OC2CCc3ccc(-c4cccc5c(N)nccc45)cc32)c1
InChIInChI=1S/C27H24N2O3/c1-16-5-6-19(15-26(30)31)25(13-16)32-24-10-9-17-7-8-18(14-23(17)24)20-3-2-4-22-21(20)11-12-29-27(22)28/h2-8,11-14,24H,9-10,15H2,1H3,(H2,28,29)(H,30,31)
InChIKeyWVZLKGUDLLEPEL-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.49
Rot. Bonds5

About 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid

2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid (PubChem CID 175498448) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid
PubChem CID175498448
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OC2CCc3ccc(-c4cccc5c(N)nccc45)cc32)c1
InChIInChI=1S/C27H24N2O3/c1-16-5-6-19(15-26(30)31)25(13-16)32-24-10-9-17-7-8-18(14-23(17)24)20-3-2-4-22-21(20)11-12-29-27(22)28/h2-8,11-14,24H,9-10,15H2,1H3,(H2,28,29)(H,30,31)
InChIKeyWVZLKGUDLLEPEL-UHFFFAOYSA-N
XLogP5.49
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid (CID 175498448) is 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OC2CCc3ccc(-c4cccc5c(N)nccc45)cc32)c1.
What is the InChIKey of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid?
The InChIKey is WVZLKGUDLLEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-16-5-6-19(15-26(30)31)25(13-16)32-24-10-9-17-7-8-18(14-23(17)24)20-3-2-4-22-21(20)11-12-29-27(22)28/h2-8,11-14,24H,9-10,15H2,1H3,(H2,28,29)(H,30,31).
What are the key properties of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid?
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 175498448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).