methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate

C28H34N4O6 — CID 23378444

About methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate

methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate (PubChem CID 23378444) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate
• PubChem CID: 23378444
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate
• SMILES: COC(=O)COc1ccc2[nH]cc(CC(NC(=O)c3ccc(NC4CCCCC4)c(N)c3)C(=O)OC)c2c1
• InChI: InChI=1S/C28H34N4O6/c1-36-26(33)16-38-20-9-11-23-21(14-20)18(15-30-23)13-25(28(35)37-2)32-27(34)17-8-10-24(22(29)12-17)31-19-6-4-3-5-7-19/h8-12,14-15,19,25,30-31H,3-7,13,16,29H2,1-2H3,(H,32,34)
• InChIKey: VQIUIMDUNNAWQW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 144.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate?

The IUPAC name of methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate (CID 23378444) is methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate.

What is the SMILES notation for methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate?

The canonical SMILES for methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate is COC(=O)COc1ccc2[nH]cc(CC(NC(=O)c3ccc(NC4CCCCC4)c(N)c3)C(=O)OC)c2c1.

What is the InChIKey of methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate?

The InChIKey is VQIUIMDUNNAWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-36-26(33)16-38-20-9-11-23-21(14-20)18(15-30-23)13-25(28(35)37-2)32-27(34)17-8-10-24(22(29)12-17)31-19-6-4-3-5-7-19/h8-12,14-15,19,25,30-31H,3-7,13,16,29H2,1-2H3,(H,32,34).

What are the key properties of methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate?

methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate has a molecular weight of 522.60 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 23378444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).