ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate

C34H33N5O7S — CID 173251410

About ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 173251410) has the molecular formula C34H33N5O7S and a molecular weight of 655.73 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
• PubChem CID: 173251410
• Molecular Formula: C34H33N5O7S
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.21
• IUPAC Name: ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
• SMILES: [H]/N=C(\NC(=O)OC)c1ccc(CCC(=O)c2cn(C)c3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc23)cc1
• InChI: InChI=1S/C34H33N5O7S/c1-4-46-31(41)21-39(47(43,44)30-9-5-7-23-8-6-18-36-32(23)30)25-15-16-26-27(20-38(2)28(26)19-25)29(40)17-12-22-10-13-24(14-11-22)33(35)37-34(42)45-3/h5-11,13-16,18-20H,4,12,17,21H2,1-3H3,(H2,35,37,42)
• InChIKey: KMIWOSCHBBTKTA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 160.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate?

The IUPAC name of ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate (CID 173251410) is ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\NC(=O)OC)c1ccc(CCC(=O)c2cn(C)c3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc23)cc1.

What is the InChIKey of ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate?

The InChIKey is KMIWOSCHBBTKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O7S/c1-4-46-31(41)21-39(47(43,44)30-9-5-7-23-8-6-18-36-32(23)30)25-15-16-26-27(20-38(2)28(26)19-25)29(40)17-12-22-10-13-24(14-11-22)33(35)37-34(42)45-3/h5-11,13-16,18-20H,4,12,17,21H2,1-3H3,(H2,35,37,42).

What are the key properties of ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate?

ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 655.73 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 173251410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).