(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C27H26BrN3O4 — CID 124546858

About (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124546858) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 124546858
• Molecular Formula: C27H26BrN3O4
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.11
• IUPAC Name: (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
• InChI: InChI=1S/C27H26BrN3O4/c1-17-6-9-21(10-7-17)31-26(32)16-35-25-11-8-20(28)12-19(25)15-30-24(27(33)34)13-18-14-29-23-5-3-2-4-22(18)23/h2-12,14,24,29-30H,13,15-16H2,1H3,(H,31,32)(H,33,34)/t24-/m1/s1
• InChIKey: RTOUBOOQZLEYEV-XMMPIXPASA-N
• XLogP: 5.04
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 124546858) is (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is Cc1ccc(NC(=O)COc2ccc(Br)cc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is RTOUBOOQZLEYEV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-17-6-9-21(10-7-17)31-26(32)16-35-25-11-8-20(28)12-19(25)15-30-24(27(33)34)13-18-14-29-23-5-3-2-4-22(18)23/h2-12,14,24,29-30H,13,15-16H2,1H3,(H,31,32)(H,33,34)/t24-/m1/s1.

What are the key properties of (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 536.43 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).