tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C73H86N12O7Si — CID 158125541

About tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 158125541) has the molecular formula C73H86N12O7Si and a molecular weight of 1271.65 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• PubChem CID: 158125541
• Molecular Formula: C73H86N12O7Si
• Molecular Weight: 1271.65 g/mol
• Exact Mass: 1270.65
• IUPAC Name: tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(C4=Cc5cc(N6CCN(C)CC6)ccc5C4)=C3)cn2)cc1.Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(N6CCN(C)CC6)ccc5n4C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c3)cn2)cc1
• InChI: InChI=1S/C41H53N7O5Si.C32H33N5O2/c1-29-9-11-30(12-10-29)25-47-26-32(24-42-47)38(49)43-33-23-35(39(50)46(27-33)28-52-19-20-54(6,7)8)37-22-31-21-34(45-17-15-44(5)16-18-45)13-14-36(31)48(37)40(51)53-41(2,3)4;1-22-3-5-23(6-4-22)20-37-21-27(19-33-37)32(39)34-28-8-10-31(38)30(18-28)26-15-24-7-9-29(17-25(24)16-26)36-13-11-35(2)12-14-36/h9-14,21-24,26-27H,15-20,25,28H2,1-8H3,(H,43,49);3-9,16-19,21H,10-15,20H2,1-2H3,(H,34,39)
• InChIKey: FSCXKGBCWSXWNI-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 186.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.65
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The IUPAC name of tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 158125541) is tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

What is the SMILES notation for tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The canonical SMILES for tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)NC3=CCC(=O)C(C4=Cc5cc(N6CCN(C)CC6)ccc5C4)=C3)cn2)cc1.Cc1ccc(Cn2cc(C(=O)Nc3cc(-c4cc5cc(N6CCN(C)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 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The InChIKey is FSCXKGBCWSXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N7O5Si.C32H33N5O2/c1-29-9-11-30(12-10-29)25-47-26-32(24-42-47)38(49)43-33-23-35(39(50)46(27-33)28-52-19-20-54(6,7)8)37-22-31-21-34(45-17-15-44(5)16-18-45)13-14-36(31)48(37)40(51)53-41(2,3)4;1-22-3-5-23(6-4-22)20-37-21-27(19-33-37)32(39)34-28-8-10-31(38)30(18-28)26-15-24-7-9-29(17-25(24)16-26)36-13-11-35(2)12-14-36/h9-14,21-24,26-27H,15-20,25,28H2,1-8H3,(H,43,49);3-9,16-19,21H,10-15,20H2,1-2H3,(H,34,39).

What are the key properties of tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 1271.65 g/mol, XLogP of 11.27, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate;1-[(4-methylphenyl)methyl]-N-[5-[5-(4-methylpiperazin-1-yl)-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158125541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).