2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C29H26ClFN2O4 — CID 66653761

IUPAC2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1cc(CCC(=O)N2CCc3cc(F)ccc3C2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21
InChIInChI=1S/C29H26ClFN2O4/c1-32-16-19(22-4-2-3-5-25(22)32)6-11-27(34)33-13-12-18-14-21(31)8-9-23(18)29(33)24-15-20(30)7-10-26(24)37-17-28(35)36/h2-5,7-10,14-16,29H,6,11-13,17H2,1H3,(H,35,36)
InChIKeyHXUKNBKTIASLST-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.54
Rot. Bonds7

About 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653761) has the molecular formula C29H26ClFN2O4 and a molecular weight of 520.99 g/mol. Its IUPAC name is 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653761
Molecular FormulaC29H26ClFN2O4
Molecular Weight520.99 g/mol
Exact Mass520.16
IUPAC Name2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCn1cc(CCC(=O)N2CCc3cc(F)ccc3C2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21
InChIInChI=1S/C29H26ClFN2O4/c1-32-16-19(22-4-2-3-5-25(22)32)6-11-27(34)33-13-12-18-14-21(31)8-9-23(18)29(33)24-15-20(30)7-10-26(24)37-17-28(35)36/h2-5,7-10,14-16,29H,6,11-13,17H2,1H3,(H,35,36)
InChIKeyHXUKNBKTIASLST-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
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-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653761) is 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1cc(CCC(=O)N2CCc3cc(F)ccc3C2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21.
What is the InChIKey of 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is HXUKNBKTIASLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O4/c1-32-16-19(22-4-2-3-5-25(22)32)6-11-27(34)33-13-12-18-14-21(31)8-9-23(18)29(33)24-15-20(30)7-10-26(24)37-17-28(35)36/h2-5,7-10,14-16,29H,6,11-13,17H2,1H3,(H,35,36).
What are the key properties of 2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 520.99 g/mol, XLogP of 5.54, 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-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).