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

C32H37FN4O7 — CID 58592891

IUPACethyl 5-[(2S,5S)-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)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)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/t20-,21-/m0/s1
InChIKeySUZTUJHGWWYEMU-SFTDATJTSA-N
MW608.67 g/mol
LogP3.57
Rot. Bonds7

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

ethyl 5-[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate (PubChem CID 58592891) has the molecular formula C32H37FN4O7 and a molecular weight of 608.67 g/mol. Its IUPAC name is ethyl 5-[(2S,5S)-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-[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate
PubChem CID58592891
Molecular FormulaC32H37FN4O7
Molecular Weight608.67 g/mol
Exact Mass608.26
IUPAC Nameethyl 5-[(2S,5S)-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)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)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/t20-,21-/m0/s1
InChIKeySUZTUJHGWWYEMU-SFTDATJTSA-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'}

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

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Related Compounds

Scio-323
CID 10288822
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10310740
4-(3-Acetylindol-1-yl)-2-methoxybenzamide
CID 16066441
2-phenoxybenzoyltryptophan derivative, R5C4
CID 44176161
1-{1-[2-(2-methylphenoxy)ethyl]-1H-indol-3-yl}-2-(4-morpholinyl)-2-oxoethanone
CID 2232358
N-(3-methoxyphenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 4091055
((2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl)(6-methoxy-1H-indol-5-yl)methanone
CID 10091017
(6-(2-(dimethylamino)ethoxy)-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone
CID 52944640
2-Acetyl-N-(3,4-difluorobenzyl)-6-isopropoxy-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762348
Methyl 3-(3,4-Difluorobenzylcarbamoyl)-6-isopropoxy-1-(pyridin-2-ylmethyl)-1H-indole-2-carboxylate
CID 59762389
5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxooxazolidin-3-yl)benzofuran-3-carboxamide
CID 86728296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,5S)-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-[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate (CID 58592891) is ethyl 5-[(2S,5S)-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-[(2S,5S)-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-[(2S,5S)-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)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)c(OC)cc21.
What is the InChIKey of ethyl 5-[(2S,5S)-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-SFTDATJTSA-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/t20-,21-/m0/s1.
What are the key properties of ethyl 5-[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-morpholin-4-yl-2-oxoacetyl)indole-1-carboxylate?
ethyl 5-[(2S,5S)-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-[(2S,5S)-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 58592891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).