3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

C24H24ClN5O4 — CID 68836661

About 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 68836661) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• PubChem CID: 68836661
• Molecular Formula: C24H24ClN5O4
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.15
• IUPAC Name: 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• SMILES: Cl.N#Cc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)nn1-c1ccccc1
• InChI: InChI=1S/C24H23N5O4.ClH/c25-14-20-13-18(27-29(20)19-4-2-1-3-5-19)16-33-21-6-7-22-17(12-21)9-11-28(22)23(30)15-26-10-8-24(31)32;/h1-7,12-13,26H,8-11,15-16H2,(H,31,32);1H
• InChIKey: MBKTVOGZUVVXGH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 68836661) is 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is Cl.N#Cc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)nn1-c1ccccc1.

What is the InChIKey of 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The InChIKey is MBKTVOGZUVVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4.ClH/c25-14-20-13-18(27-29(20)19-4-2-1-3-5-19)16-33-21-6-7-22-17(12-21)9-11-28(22)23(30)15-26-10-8-24(31)32;/h1-7,12-13,26H,8-11,15-16H2,(H,31,32);1H.

What are the key properties of 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 481.94 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[(5-cyano-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 68836661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).