methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate

C33H35N5O6 — CID 137215867

About methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (PubChem CID 137215867) has the molecular formula C33H35N5O6 and a molecular weight of 597.67 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 137215867
• Molecular Formula: C33H35N5O6
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.26
• IUPAC Name: methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N4CCN(CC(=O)NCCO)CC4)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C33H35N5O6/c1-21-18-26-27(19-25(21)33(43)44-2)36-31(41)29(26)30(22-6-4-3-5-7-22)35-24-10-8-23(9-11-24)32(42)38-15-13-37(14-16-38)20-28(40)34-12-17-39/h3-11,18-19,36,39,41H,12-17,20H2,1-2H3,(H,34,40)/b35-30+
• InChIKey: WNXYLBRJKZMJCE-WUZYOQQESA-N
• XLogP: 3.00
• TPSA: 147.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate (CID 137215867) is methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)N4CCN(CC(=O)NCCO)CC4)cc3)c3ccccc3)c2cc1C.

What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?

The InChIKey is WNXYLBRJKZMJCE-WUZYOQQESA-N. The full InChI is InChI=1S/C33H35N5O6/c1-21-18-26-27(19-25(21)33(43)44-2)36-31(41)29(26)30(22-6-4-3-5-7-22)35-24-10-8-23(9-11-24)32(42)38-15-13-37(14-16-38)20-28(40)34-12-17-39/h3-11,18-19,36,39,41H,12-17,20H2,1-2H3,(H,34,40)/b35-30+.

What are the key properties of methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate?

methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate has a molecular weight of 597.67 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[4-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137215867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).