N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide

C31H30ClN5O3 — CID 10076383

About N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide

N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide (PubChem CID 10076383) has the molecular formula C31H30ClN5O3 and a molecular weight of 556.07 g/mol. Its IUPAC name is N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
• PubChem CID: 10076383
• Molecular Formula: C31H30ClN5O3
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide
• SMILES: CC(=O)N(Cc1ccccc1Cl)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39)/t25-/m1/s1
• InChIKey: RVPQJRAPQSRRCJ-RUZDIDTESA-N
• XLogP: 5.16
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?

The IUPAC name of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide (CID 10076383) is N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide.

What is the SMILES notation for N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?

The canonical SMILES for N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide is CC(=O)N(Cc1ccccc1Cl)C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1.

What is the InChIKey of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?

The InChIKey is RVPQJRAPQSRRCJ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-22(38)37(18-23-6-2-4-8-29(23)32)19-25(16-24-17-34-30-9-5-3-7-28(24)30)35-31(39)20-40-27-12-10-26(11-13-27)36-15-14-33-21-36/h2-15,17,21,25,34H,16,18-20H2,1H3,(H,35,39)/t25-/m1/s1.

What are the key properties of N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide?

N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide has a molecular weight of 556.07 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[acetyl-[(2-chlorophenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-imidazol-1-ylphenoxy)acetamide is sourced from PubChem (CID 10076383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).