2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C29H26ClFN2O4 — CID 66654225

IUPAC2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cn(CCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C29H26ClFN2O4/c1-18-16-32(25-8-7-21(31)15-23(18)25)12-11-27(34)33-13-10-19-4-2-3-5-22(19)29(33)24-14-20(30)6-9-26(24)37-17-28(35)36/h2-9,14-16,29H,10-13,17H2,1H3,(H,35,36)
InChIKeyPHUQYHOODJPFNA-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.77
Rot. Bonds7

About 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654225) has the molecular formula C29H26ClFN2O4 and a molecular weight of 520.99 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654225
Molecular FormulaC29H26ClFN2O4
Molecular Weight520.99 g/mol
Exact Mass520.16
IUPAC Name2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1cn(CCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C29H26ClFN2O4/c1-18-16-32(25-8-7-21(31)15-23(18)25)12-11-27(34)33-13-10-19-4-2-3-5-22(19)29(33)24-14-20(30)6-9-26(24)37-17-28(35)36/h2-9,14-16,29H,10-13,17H2,1H3,(H,35,36)
InChIKeyPHUQYHOODJPFNA-UHFFFAOYSA-N
XLogP5.77
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654225) is 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cn(CCC(=O)N2CCc3ccccc3C2c2cc(Cl)ccc2OCC(=O)O)c2ccc(F)cc12.
What is the InChIKey of 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is PHUQYHOODJPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O4/c1-18-16-32(25-8-7-21(31)15-23(18)25)12-11-27(34)33-13-10-19-4-2-3-5-22(19)29(33)24-14-20(30)6-9-26(24)37-17-28(35)36/h2-9,14-16,29H,10-13,17H2,1H3,(H,35,36).
What are the key properties of 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 520.99 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[3-(5-fluoro-3-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).