ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane

C38H49N3O5 — CID 146237176

About ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane

ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane (PubChem CID 146237176) has the molecular formula C38H49N3O5 and a molecular weight of 627.83 g/mol. Its IUPAC name is ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane.

Molecular Properties

• Compound Name: ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane
• PubChem CID: 146237176
• Molecular Formula: C38H49N3O5
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.37
• IUPAC Name: ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane
• SMILES: CCCCCC.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1
• InChI: InChI=1S/C32H35N3O5.C6H14/c1-6-39-29(36)19-23-11-7-8-13-27(23)34-30(37)24-17-26(25-14-15-35(5)28(25)18-24)22-12-9-10-21(16-22)20-33-31(38)40-32(2,3)4;1-3-5-6-4-2/h7-18H,6,19-20H2,1-5H3,(H,33,38)(H,34,37);3-6H2,1-2H3
• InChIKey: YNFPTHXDUAXXFU-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane?

The IUPAC name of ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane (CID 146237176) is ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane.

What is the SMILES notation for ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane?

The canonical SMILES for ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane is CCCCCC.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccn(C)c2c1.

What is the InChIKey of ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane?

The InChIKey is YNFPTHXDUAXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5.C6H14/c1-6-39-29(36)19-23-11-7-8-13-27(23)34-30(37)24-17-26(25-14-15-35(5)28(25)18-24)22-12-9-10-21(16-22)20-33-31(38)40-32(2,3)4;1-3-5-6-4-2/h7-18H,6,19-20H2,1-5H3,(H,33,38)(H,34,37);3-6H2,1-2H3.

What are the key properties of ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane?

ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane has a molecular weight of 627.83 g/mol, XLogP of 8.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[1-methyl-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]indole-6-carbonyl]amino]phenyl]acetate;hexane is sourced from PubChem (CID 146237176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).