3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

C27H25BrN2O3 — CID 121438297

About 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438297) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• PubChem CID: 121438297
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• SMILES: Cc1cc(Br)ccc1C(NC(=O)Cc1ccc2[nH]cc(CCC(=O)O)c2c1)c1ccccc1
• InChI: InChI=1S/C27H25BrN2O3/c1-17-13-21(28)9-10-22(17)27(19-5-3-2-4-6-19)30-25(31)15-18-7-11-24-23(14-18)20(16-29-24)8-12-26(32)33/h2-7,9-11,13-14,16,27,29H,8,12,15H2,1H3,(H,30,31)(H,32,33)
• InChIKey: HQHZNKCBXZHKNU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438297) is 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is Cc1cc(Br)ccc1C(NC(=O)Cc1ccc2[nH]cc(CCC(=O)O)c2c1)c1ccccc1.

What is the InChIKey of 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

The InChIKey is HQHZNKCBXZHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-17-13-21(28)9-10-22(17)27(19-5-3-2-4-6-19)30-25(31)15-18-7-11-24-23(14-18)20(16-29-24)8-12-26(32)33/h2-7,9-11,13-14,16,27,29H,8,12,15H2,1H3,(H,30,31)(H,32,33).

What are the key properties of 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?

3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 505.41 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).