ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate

C36H43FN4O8 — CID 10153506

IUPACethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
InChIInChI=1S/C36H43FN4O8/c1-6-48-35(46)41-22-28(31(42)33(44)39-15-17-40(18-16-39)34(45)49-36(2,3)4)26-20-27(30(47-5)21-29(26)41)32(43)38-13-11-24(12-14-38)19-23-7-9-25(37)10-8-23/h7-10,20-22,24H,6,11-19H2,1-5H3
InChIKeyNWCRTSCUMTVOAV-UHFFFAOYSA-N
MW678.76 g/mol
LogP5.15
Rot. Bonds7

About ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate (PubChem CID 10153506) has the molecular formula C36H43FN4O8 and a molecular weight of 678.76 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate
PubChem CID10153506
Molecular FormulaC36H43FN4O8
Molecular Weight678.76 g/mol
Exact Mass678.31
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(C(=O)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21
InChIInChI=1S/C36H43FN4O8/c1-6-48-35(46)41-22-28(31(42)33(44)39-15-17-40(18-16-39)34(45)49-36(2,3)4)26-20-27(30(47-5)21-29(26)41)32(43)38-13-11-24(12-14-38)19-23-7-9-25(37)10-8-23/h7-10,20-22,24H,6,11-19H2,1-5H3
InChIKeyNWCRTSCUMTVOAV-UHFFFAOYSA-N
XLogP5.15
TPSA127.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate (CID 10153506) is ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate is CCOC(=O)n1cc(C(=O)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)cc21.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate?
The InChIKey is NWCRTSCUMTVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O8/c1-6-48-35(46)41-22-28(31(42)33(44)39-15-17-40(18-16-39)34(45)49-36(2,3)4)26-20-27(30(47-5)21-29(26)41)32(43)38-13-11-24(12-14-38)19-23-7-9-25(37)10-8-23/h7-10,20-22,24H,6,11-19H2,1-5H3.
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate?
ethyl 5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate has a molecular weight of 678.76 g/mol, XLogP of 5.15, 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]piperidine-1-carbonyl]-6-methoxy-3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoacetyl]indole-1-carboxylate is sourced from PubChem (CID 10153506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).