tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

C42H53FN6O5Si — CID 58117377

IUPACtert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(CN6CCC(F)CC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1
InChIInChI=1S/C42H53FN6O5Si/c1-29-8-10-30(11-9-29)25-48-26-33(23-44-48)39(50)45-35-22-36(40(51)47(27-35)28-53-18-19-55(5,6)7)38-21-32-20-31(24-46-16-14-34(43)15-17-46)12-13-37(32)49(38)41(52)54-42(2,3)4/h8-13,20-23,26-27,34H,14-19,24-25,28H2,1-7H3,(H,45,50)
InChIKeyQLVGIQAPVLPJME-UHFFFAOYSA-N
MW769.01 g/mol
LogP8.30
Rot. Bonds12

About tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (PubChem CID 58117377) has the molecular formula C42H53FN6O5Si and a molecular weight of 769.01 g/mol. Its IUPAC name is tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
PubChem CID58117377
Molecular FormulaC42H53FN6O5Si
Molecular Weight769.01 g/mol
Exact Mass768.38
IUPAC Nametert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(CN6CCC(F)CC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1
InChIInChI=1S/C42H53FN6O5Si/c1-29-8-10-30(11-9-29)25-48-26-33(23-44-48)39(50)45-35-22-36(40(51)47(27-35)28-53-18-19-55(5,6)7)38-21-32-20-31(24-46-16-14-34(43)15-17-46)12-13-37(32)49(38)41(52)54-42(2,3)4/h8-13,20-23,26-27,34H,14-19,24-25,28H2,1-7H3,(H,45,50)
InChIKeyQLVGIQAPVLPJME-UHFFFAOYSA-N
XLogP8.30
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.01
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate with MolForge

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Related Compounds

6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)quinolin-2(1H)-one
CID 44419952
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 66576297
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-(2-oxo-2-piperazin-1-ylethyl)indole-3-carboxamide
CID 66576450
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
CID 66576610
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 70922234
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16008688
3-(5-((4-acetylpiperazin-1-yl)methyl)-1H-indol-2-yl)-6-(1-methyl-1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 44419982
Methyl 2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetate
CID 118711066
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
CID 118711068
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
CID 118711069
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide
CID 118711077
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-3-yl)amino]-2-oxoethyl]indole-3-carboxamide
CID 118711079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (CID 58117377) is tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(CN6CCC(F)CC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1.
What is the InChIKey of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The InChIKey is QLVGIQAPVLPJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53FN6O5Si/c1-29-8-10-30(11-9-29)25-48-26-33(23-44-48)39(50)45-35-22-36(40(51)47(27-35)28-53-18-19-55(5,6)7)38-21-32-20-31(24-46-16-14-34(43)15-17-46)12-13-37(32)49(38)41(52)54-42(2,3)4/h8-13,20-23,26-27,34H,14-19,24-25,28H2,1-7H3,(H,45,50).
What are the key properties of tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate has a molecular weight of 769.01 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-fluoropiperidin-1-yl)methyl]-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 58117377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).