(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C25H22ClFN2O3 — CID 51990843

About (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51990843) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51990843
• Molecular Formula: C25H22ClFN2O3
• Molecular Weight: 452.91 g/mol
• Exact Mass: 452.13
• IUPAC Name: (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C25H22ClFN2O3/c26-20-8-5-9-21(27)19(20)15-32-24-11-4-1-6-16(24)13-29-23(25(30)31)12-17-14-28-22-10-3-2-7-18(17)22/h1-11,14,23,28-29H,12-13,15H2,(H,30,31)/t23-/m1/s1
• InChIKey: ZAGHVGGWKDYJKM-HSZRJFAPSA-N
• XLogP: 5.32
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.91
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51990843) is (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccccc1OCc1c(F)cccc1Cl.

What is the InChIKey of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is ZAGHVGGWKDYJKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c26-20-8-5-9-21(27)19(20)15-32-24-11-4-1-6-16(24)13-29-23(25(30)31)12-17-14-28-22-10-3-2-7-18(17)22/h1-11,14,23,28-29H,12-13,15H2,(H,30,31)/t23-/m1/s1.

What are the key properties of (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 452.91 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51990843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).