(2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C29H25ClN2O3 — CID 51992328

About (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51992328) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51992328
• Molecular Formula: C29H25ClN2O3
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.16
• IUPAC Name: (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1c(OCc2cccc(Cl)c2)ccc2ccccc12
• InChI: InChI=1S/C29H25ClN2O3/c30-22-8-5-6-19(14-22)18-35-28-13-12-20-7-1-2-9-23(20)25(28)17-32-27(29(33)34)15-21-16-31-26-11-4-3-10-24(21)26/h1-14,16,27,31-32H,15,17-18H2,(H,33,34)/t27-/m1/s1
• InChIKey: KYSQEFQBKVHPHV-HHHXNRCGSA-N
• XLogP: 6.34
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51992328) is (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1c(OCc2cccc(Cl)c2)ccc2ccccc12.

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

The InChIKey is KYSQEFQBKVHPHV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c30-22-8-5-6-19(14-22)18-35-28-13-12-20-7-1-2-9-23(20)25(28)17-32-27(29(33)34)15-21-16-31-26-11-4-3-10-24(21)26/h1-14,16,27,31-32H,15,17-18H2,(H,33,34)/t27-/m1/s1.

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

(2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 484.98 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51992328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).