tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate

C43H58N6O6Si — CID 70992260

IUPACtert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
SMILESCC1C=CC(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)=CC1
InChIInChI=1S/C43H58N6O6Si/c1-31-11-13-32(14-12-31)27-48-28-34(26-44-48)40(50)45-35-25-37(41(51)47(29-35)30-53-21-22-56(5,6)7)39-24-33-23-36(54-20-19-46-17-9-8-10-18-46)15-16-38(33)49(39)42(52)55-43(2,3)4/h11,13-16,23-26,28-29,31H,8-10,12,17-22,27,30H2,1-7H3,(H,45,50)
InChIKeyJVEDMYLHALUJCS-UHFFFAOYSA-N
MW783.06 g/mol
LogP8.40
Rot. Bonds14

About tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate

tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate (PubChem CID 70992260) has the molecular formula C43H58N6O6Si and a molecular weight of 783.06 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
PubChem CID70992260
Molecular FormulaC43H58N6O6Si
Molecular Weight783.06 g/mol
Exact Mass782.42
IUPAC Nametert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate
SMILESCC1C=CC(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)=CC1
InChIInChI=1S/C43H58N6O6Si/c1-31-11-13-32(14-12-31)27-48-28-34(26-44-48)40(50)45-35-25-37(41(51)47(29-35)30-53-21-22-56(5,6)7)39-24-33-23-36(54-20-19-46-17-9-8-10-18-46)15-16-38(33)49(39)42(52)55-43(2,3)4/h11,13-16,23-26,28-29,31H,8-10,12,17-22,27,30H2,1-7H3,(H,45,50)
InChIKeyJVEDMYLHALUJCS-UHFFFAOYSA-N
XLogP8.40
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate (CID 70992260) is tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate is CC1C=CC(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)=CC1.
What is the InChIKey of tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
The InChIKey is JVEDMYLHALUJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N6O6Si/c1-31-11-13-32(14-12-31)27-48-28-34(26-44-48)40(50)45-35-25-37(41(51)47(29-35)30-53-21-22-56(5,6)7)39-24-33-23-36(54-20-19-46-17-9-8-10-18-46)15-16-38(33)49(39)42(52)55-43(2,3)4/h11,13-16,23-26,28-29,31H,8-10,12,17-22,27,30H2,1-7H3,(H,45,50).
What are the key properties of tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate?
tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate has a molecular weight of 783.06 g/mol, XLogP of 8.40, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylate is sourced from PubChem (CID 70992260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).