2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C29H27FN2O4 — CID 71611419

IUPAC2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1cn(C)c3ccccc13)CC2
InChIInChI=1S/C29H27FN2O4/c1-31-16-19(20-5-3-4-6-26(20)31)15-28(33)32-12-11-22-24(17-32)21(8-9-25(22)30)23-13-18(14-29(34)35)7-10-27(23)36-2/h3-10,13,16H,11-12,14-15,17H2,1-2H3,(H,34,35)
InChIKeyWSCVNSMOYKPWJU-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.75
Rot. Bonds6

About 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611419) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611419
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1cn(C)c3ccccc13)CC2
InChIInChI=1S/C29H27FN2O4/c1-31-16-19(20-5-3-4-6-26(20)31)15-28(33)32-12-11-22-24(17-32)21(8-9-25(22)30)23-13-18(14-29(34)35)7-10-27(23)36-2/h3-10,13,16H,11-12,14-15,17H2,1-2H3,(H,34,35)
InChIKeyWSCVNSMOYKPWJU-UHFFFAOYSA-N
XLogP4.75
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611419) is 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1cn(C)c3ccccc13)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is WSCVNSMOYKPWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-31-16-19(20-5-3-4-6-26(20)31)15-28(33)32-12-11-22-24(17-32)21(8-9-25(22)30)23-13-18(14-29(34)35)7-10-27(23)36-2/h3-10,13,16H,11-12,14-15,17H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 486.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[2-(1-methylindol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).