tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate

C42H55FN6O5Si — CID 88983461

IUPACtert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(CN5CCC(F)CC5)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C42H55FN6O5Si/c1-31-8-10-32(11-9-31)26-48-27-35(24-44-48)40(51)45-37(28-47(29-50)30-53-20-21-55(5,6)7)13-14-38-23-34-22-33(25-46-18-16-36(43)17-19-46)12-15-39(34)49(38)41(52)54-42(2,3)4/h8-15,22-24,27-29,36H,16-21,25-26,30H2,1-7H3,(H,45,51)/b14-13+,37-28+
InChIKeyTTXMEHFGPJFVGF-HLKSUDCKSA-N
MW771.02 g/mol
LogP7.97
Rot. Bonds15

About tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate

tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate (PubChem CID 88983461) has the molecular formula C42H55FN6O5Si and a molecular weight of 771.02 g/mol. Its IUPAC name is tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
PubChem CID88983461
Molecular FormulaC42H55FN6O5Si
Molecular Weight771.02 g/mol
Exact Mass770.40
IUPAC Nametert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(CN5CCC(F)CC5)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C42H55FN6O5Si/c1-31-8-10-32(11-9-31)26-48-27-35(24-44-48)40(51)45-37(28-47(29-50)30-53-20-21-55(5,6)7)13-14-38-23-34-22-33(25-46-18-16-36(43)17-19-46)12-15-39(34)49(38)41(52)54-42(2,3)4/h8-15,22-24,27-29,36H,16-21,25-26,30H2,1-7H3,(H,45,51)/b14-13+,37-28+
InChIKeyTTXMEHFGPJFVGF-HLKSUDCKSA-N
XLogP7.97
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate (CID 88983461) is tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate is Cc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(CN5CCC(F)CC5)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The InChIKey is TTXMEHFGPJFVGF-HLKSUDCKSA-N. The full InChI is InChI=1S/C42H55FN6O5Si/c1-31-8-10-32(11-9-31)26-48-27-35(24-44-48)40(51)45-37(28-47(29-50)30-53-20-21-55(5,6)7)13-14-38-23-34-22-33(25-46-18-16-36(43)17-19-46)12-15-39(34)49(38)41(52)54-42(2,3)4/h8-15,22-24,27-29,36H,16-21,25-26,30H2,1-7H3,(H,45,51)/b14-13+,37-28+.
What are the key properties of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate has a molecular weight of 771.02 g/mol, XLogP of 7.97, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate is sourced from PubChem (CID 88983461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).