2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid

C39H48N6O6Si — CID 90004538

IUPAC2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)O)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1
InChIInChI=1S/C39H48N6O6Si/c1-28-8-10-29(11-9-28)24-44-25-31(23-40-44)37(46)41-32-22-34(38(47)43(26-32)27-50-18-19-52(2,3)4)36-21-30-20-33(12-13-35(30)45(36)39(48)49)51-17-16-42-14-6-5-7-15-42/h8-13,20-23,25-26H,5-7,14-19,24,27H2,1-4H3,(H,41,46)(H,48,49)
InChIKeyOVFDWGWUQQWQDC-UHFFFAOYSA-N
MW724.94 g/mol
LogP6.98
Rot. Bonds14

About 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid

2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid (PubChem CID 90004538) has the molecular formula C39H48N6O6Si and a molecular weight of 724.94 g/mol. Its IUPAC name is 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid
PubChem CID90004538
Molecular FormulaC39H48N6O6Si
Molecular Weight724.94 g/mol
Exact Mass724.34
IUPAC Name2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)O)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1
InChIInChI=1S/C39H48N6O6Si/c1-28-8-10-29(11-9-28)24-44-25-31(23-40-44)37(46)41-32-22-34(38(47)43(26-32)27-50-18-19-52(2,3)4)36-21-30-20-33(12-13-35(30)45(36)39(48)49)51-17-16-42-14-6-5-7-15-42/h8-13,20-23,25-26H,5-7,14-19,24,27H2,1-4H3,(H,41,46)(H,48,49)
InChIKeyOVFDWGWUQQWQDC-UHFFFAOYSA-N
XLogP6.98
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid?
The IUPAC name of 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid (CID 90004538) is 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid.
What is the SMILES notation for 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid?
The canonical SMILES for 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid is Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(OCCN6CCCCC6)ccc5n4C(=O)O)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1.
What is the InChIKey of 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid?
The InChIKey is OVFDWGWUQQWQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6Si/c1-28-8-10-29(11-9-28)24-44-25-31(23-40-44)37(46)41-32-22-34(38(47)43(26-32)27-50-18-19-52(2,3)4)36-21-30-20-33(12-13-35(30)45(36)39(48)49)51-17-16-42-14-6-5-7-15-42/h8-13,20-23,25-26H,5-7,14-19,24,27H2,1-4H3,(H,41,46)(H,48,49).
What are the key properties of 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid?
2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid has a molecular weight of 724.94 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(2-piperidin-1-ylethoxy)indole-1-carboxylic acid is sourced from PubChem (CID 90004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).