ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C34H39N3O5 — CID 90817725

About ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90817725) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90817725
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCCCN(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OCC)ccc32)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H39N3O5/c1-6-8-20-37(33(40)42-34(3,4)5)22-23-14-17-26(18-15-23)35-30(24-12-10-9-11-13-24)29-27-19-16-25(32(39)41-7-2)21-28(27)36-31(29)38/h9-19,21,29H,6-8,20,22H2,1-5H3,(H,36,38)/b35-30+
• InChIKey: UMHGYFCPNLXLGF-WUZYOQQESA-N
• XLogP: 7.26
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90817725) is ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCCCN(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OCC)ccc32)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is UMHGYFCPNLXLGF-WUZYOQQESA-N. The full InChI is InChI=1S/C34H39N3O5/c1-6-8-20-37(33(40)42-34(3,4)5)22-23-14-17-26(18-15-23)35-30(24-12-10-9-11-13-24)29-27-19-16-25(32(39)41-7-2)21-28(27)36-31(29)38/h9-19,21,29H,6-8,20,22H2,1-5H3,(H,36,38)/b35-30+.

What are the key properties of ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90817725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).