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

C34H41FN4O6 — CID 58592896

IUPACethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(=O)C(=O)c2cn(C)c3cc(OC)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)C[C@@H]1C
InChIInChI=1S/C34H41FN4O6/c1-6-45-34(43)39-19-21(2)38(18-22(39)3)33(42)31(40)28-20-36(4)29-17-30(44-5)27(16-26(28)29)32(41)37-13-11-24(12-14-37)15-23-7-9-25(35)10-8-23/h7-10,16-17,20-22,24H,6,11-15,18-19H2,1-5H3/t21-,22-/m0/s1
InChIKeyMHRYDYNXBJCBQN-VXKWHMMOSA-N
MW620.72 g/mol
LogP4.68
Rot. Bonds7

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

ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 58592896) has the molecular formula C34H41FN4O6 and a molecular weight of 620.72 g/mol. Its IUPAC name is ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID58592896
Molecular FormulaC34H41FN4O6
Molecular Weight620.72 g/mol
Exact Mass620.30
IUPAC Nameethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(=O)C(=O)c2cn(C)c3cc(OC)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)C[C@@H]1C
InChIInChI=1S/C34H41FN4O6/c1-6-45-34(43)39-19-21(2)38(18-22(39)3)33(42)31(40)28-20-36(4)29-17-30(44-5)27(16-26(28)29)32(41)37-13-11-24(12-14-37)15-23-7-9-25(35)10-8-23/h7-10,16-17,20-22,24H,6,11-15,18-19H2,1-5H3/t21-,22-/m0/s1
InChIKeyMHRYDYNXBJCBQN-VXKWHMMOSA-N
XLogP4.68
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-N-methyl-1H-indole-7-carboxamide
CID 507967
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-indole-7-carboxamide
CID 507980
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-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426974
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
(4-Benzyl-piperazin-1-yl)-(6-methoxy-1H-indol-5-yl)-methanone
CID 25124305
6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 44233258
N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropoxy)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 44234256

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate (CID 58592896) is ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate is CCOC(=O)N1C[C@H](C)N(C(=O)C(=O)c2cn(C)c3cc(OC)c(C(=O)N4CCC(Cc5ccc(F)cc5)CC4)cc23)C[C@@H]1C.
What is the InChIKey of ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is MHRYDYNXBJCBQN-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H41FN4O6/c1-6-45-34(43)39-19-21(2)38(18-22(39)3)33(42)31(40)28-20-36(4)29-17-30(44-5)27(16-26(28)29)32(41)37-13-11-24(12-14-37)15-23-7-9-25(35)10-8-23/h7-10,16-17,20-22,24H,6,11-15,18-19H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate?
ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 620.72 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-2-oxoacetyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 58592896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).