ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate

C34H39FN4O8 — CID 10240264

IUPACethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)c2cn(C(=O)OCC)c3cc(OC)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1
InChIInChI=1S/C34H39FN4O8/c1-4-46-33(43)38-16-14-37(15-17-38)32(42)30(40)27-21-39(34(44)47-5-2)28-20-29(45-3)26(19-25(27)28)31(41)36-12-10-23(11-13-36)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,4-5,10-18H2,1-3H3
InChIKeyCJCGGXZGQBSDPK-UHFFFAOYSA-N
MW650.70 g/mol
LogP4.37
Rot. Bonds8

About ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate

ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate (PubChem CID 10240264) has the molecular formula C34H39FN4O8 and a molecular weight of 650.70 g/mol. Its IUPAC name is ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate
PubChem CID10240264
Molecular FormulaC34H39FN4O8
Molecular Weight650.70 g/mol
Exact Mass650.28
IUPAC Nameethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)c2cn(C(=O)OCC)c3cc(OC)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1
InChIInChI=1S/C34H39FN4O8/c1-4-46-33(43)38-16-14-37(15-17-38)32(42)30(40)27-21-39(34(44)47-5-2)28-20-29(45-3)26(19-25(27)28)31(41)36-12-10-23(11-13-36)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,4-5,10-18H2,1-3H3
InChIKeyCJCGGXZGQBSDPK-UHFFFAOYSA-N
XLogP4.37
TPSA127.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate?
The IUPAC name of ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate (CID 10240264) is ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)c2cn(C(=O)OCC)c3cc(OC)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)CC1.
What is the InChIKey of ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate?
The InChIKey is CJCGGXZGQBSDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O8/c1-4-46-33(43)38-16-14-37(15-17-38)32(42)30(40)27-21-39(34(44)47-5-2)28-20-29(45-3)26(19-25(27)28)31(41)36-12-10-23(11-13-36)18-22-6-8-24(35)9-7-22/h6-9,19-21,23H,4-5,10-18H2,1-3H3.
What are the key properties of ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate?
ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate has a molecular weight of 650.70 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 10240264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).