methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

C31H30FN5O5 — CID 137177805

About methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (PubChem CID 137177805) has the molecular formula C31H30FN5O5 and a molecular weight of 571.61 g/mol. Its IUPAC name is methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 137177805
• Molecular Formula: C31H30FN5O5
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.22
• IUPAC Name: methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NCCN4CCNC(=O)C4)c(F)c3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C31H30FN5O5/c1-18-14-23-25(16-22(18)31(41)42-2)36-30(40)27(23)28(19-6-4-3-5-7-19)35-20-8-9-21(24(32)15-20)29(39)34-11-13-37-12-10-33-26(38)17-37/h3-9,14-16,36,40H,10-13,17H2,1-2H3,(H,33,38)(H,34,39)/b35-28+
• InChIKey: SUAKJRBEDLWHEB-AWQADKOQSA-N
• XLogP: 3.44
• TPSA: 136.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (CID 137177805) is methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)NCCN4CCNC(=O)C4)c(F)c3)c3ccccc3)c2cc1C.

What is the InChIKey of methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The InChIKey is SUAKJRBEDLWHEB-AWQADKOQSA-N. The full InChI is InChI=1S/C31H30FN5O5/c1-18-14-23-25(16-22(18)31(41)42-2)36-30(40)27(23)28(19-6-4-3-5-7-19)35-20-8-9-21(24(32)15-20)29(39)34-11-13-37-12-10-33-26(38)17-37/h3-9,14-16,36,40H,10-13,17H2,1-2H3,(H,33,38)(H,34,39)/b35-28+.

What are the key properties of methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 3.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[3-fluoro-4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137177805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).