3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C30H26Cl2N4O4 — CID 135972937

About 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 135972937) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 135972937
• Molecular Formula: C30H26Cl2N4O4
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.13
• IUPAC Name: 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1
• InChI: InChI=1S/C30H26Cl2N4O4/c1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27/h3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38)/t17-/m0/s1
• InChIKey: JEUZHPHSPWXORL-KRWDZBQOSA-N
• XLogP: 6.83
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 135972937) is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccc2[nH]c(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1.

What is the InChIKey of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is JEUZHPHSPWXORL-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c1-17(18-3-5-19(6-4-18)30(39)33-10-9-29(37)38)36-28(16-26(35-36)20-11-22(31)15-23(32)12-20)27-14-21-13-24(40-2)7-8-25(21)34-27/h3-8,11-17,34H,9-10H2,1-2H3,(H,33,39)(H,37,38)/t17-/m0/s1.

What are the key properties of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 577.47 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 135972937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).