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

C29H27ClN2O4 — CID 118387444

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

2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387444) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 118387444
• Molecular Formula: C29H27ClN2O4
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cc1cc2ccccc2n1CCC(=O)N1CCc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C29H27ClN2O4/c1-19-16-21-7-3-5-9-25(21)31(19)15-13-27(33)32-14-12-20-6-2-4-8-23(20)29(32)24-17-22(30)10-11-26(24)36-18-28(34)35/h2-11,16-17,29H,12-15,18H2,1H3,(H,34,35)
• InChIKey: VUNPFUOWHCMKDU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387444) is 2-[4-chloro-2-[2-[3-(2-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-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1cc2ccccc2n1CCC(=O)N1CCc2ccccc2C1c1cc(Cl)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The InChIKey is VUNPFUOWHCMKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-19-16-21-7-3-5-9-25(21)31(19)15-13-27(33)32-14-12-20-6-2-4-8-23(20)29(32)24-17-22(30)10-11-26(24)36-18-28(34)35/h2-11,16-17,29H,12-15,18H2,1H3,(H,34,35).

What are the key properties of 2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[2-[3-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 503.00 g/mol, XLogP of 5.63, 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-(2-methylindol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).