(2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H24FN3O2 — CID 124780985

About (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124780985) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 124780985
• Molecular Formula: C27H24FN3O2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.19
• IUPAC Name: (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cn(Cc2ccccc2F)c2ccccc12
• InChI: InChI=1S/C27H24FN3O2/c28-23-10-4-1-7-18(23)16-31-17-20(22-9-3-6-12-26(22)31)15-30-25(27(32)33)13-19-14-29-24-11-5-2-8-21(19)24/h1-12,14,17,25,29-30H,13,15-16H2,(H,32,33)/t25-/m1/s1
• InChIKey: YENDDTAUGAHTHW-RUZDIDTESA-N
• XLogP: 5.10
• TPSA: 70.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 124780985) is (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1cn(Cc2ccccc2F)c2ccccc12.

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

The InChIKey is YENDDTAUGAHTHW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24FN3O2/c28-23-10-4-1-7-18(23)16-31-17-20(22-9-3-6-12-26(22)31)15-30-25(27(32)33)13-19-14-29-24-11-5-2-8-21(19)24/h1-12,14,17,25,29-30H,13,15-16H2,(H,32,33)/t25-/m1/s1.

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

(2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 441.51 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124780985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).