ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate

C32H37FN4O7 — CID 20763808

IUPACethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCOCC2)c2cc(C(=O)N3CC(C)N(Cc4ccc(F)cc4)CC3C)c(OC)cc21
InChIInChI=1S/C32H37FN4O7/c1-5-44-32(41)37-19-26(29(38)31(40)34-10-12-43-13-11-34)24-14-25(28(42-4)15-27(24)37)30(39)36-17-20(2)35(16-21(36)3)18-22-6-8-23(33)9-7-22/h6-9,14-15,19-21H,5,10-13,16-18H2,1-4H3
InChIKeySUZTUJHGWWYEMU-UHFFFAOYSA-N
MW608.67 g/mol
LogP3.57
Rot. Bonds7

About ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate (PubChem CID 20763808) has the molecular formula C32H37FN4O7 and a molecular weight of 608.67 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate
PubChem CID20763808
Molecular FormulaC32H37FN4O7
Molecular Weight608.67 g/mol
Exact Mass608.26
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCOCC2)c2cc(C(=O)N3CC(C)N(Cc4ccc(F)cc4)CC3C)c(OC)cc21
InChIInChI=1S/C32H37FN4O7/c1-5-44-32(41)37-19-26(29(38)31(40)34-10-12-43-13-11-34)24-14-25(28(42-4)15-27(24)37)30(39)36-17-20(2)35(16-21(36)3)18-22-6-8-23(33)9-7-22/h6-9,14-15,19-21H,5,10-13,16-18H2,1-4H3
InChIKeySUZTUJHGWWYEMU-UHFFFAOYSA-N
XLogP3.57
TPSA110.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 53.57
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 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate (CID 20763808) is ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate is CCOC(=O)n1cc(C(=O)C(=O)N2CCOCC2)c2cc(C(=O)N3CC(C)N(Cc4ccc(F)cc4)CC3C)c(OC)cc21.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?
The InChIKey is SUZTUJHGWWYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O7/c1-5-44-32(41)37-19-26(29(38)31(40)34-10-12-43-13-11-34)24-14-25(28(42-4)15-27(24)37)30(39)36-17-20(2)35(16-21(36)3)18-22-6-8-23(33)9-7-22/h6-9,14-15,19-21H,5,10-13,16-18H2,1-4H3.
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?
ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate has a molecular weight of 608.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate is sourced from PubChem (CID 20763808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).