[3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate

C50H57Cl4N5O5 — CID 134227679

IUPAC[3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)NC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C50H57Cl4N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-45(60)55-50(2,33-63-48(61)46-39-20-16-18-22-43(39)58(56-46)31-35-25-27-37(51)29-41(35)53)34-64-49(62)47-40-21-17-19-23-44(40)59(57-47)32-36-26-28-38(52)30-42(36)54/h16-23,25-30H,3-15,24,31-34H2,1-2H3,(H,55,60)
InChIKeyWNZUQIRSQGPOHX-UHFFFAOYSA-N
MW949.85 g/mol
LogP13.47
Rot. Bonds25

About [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate

[3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate (PubChem CID 134227679) has the molecular formula C50H57Cl4N5O5 and a molecular weight of 949.85 g/mol. Its IUPAC name is [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate.

Molecular Properties

Compound Name[3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
PubChem CID134227679
Molecular FormulaC50H57Cl4N5O5
Molecular Weight949.85 g/mol
Exact Mass947.31
IUPAC Name[3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)NC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C50H57Cl4N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-45(60)55-50(2,33-63-48(61)46-39-20-16-18-22-43(39)58(56-46)31-35-25-27-37(51)29-41(35)53)34-64-49(62)47-40-21-17-19-23-44(40)59(57-47)32-36-26-28-38(52)30-42(36)54/h16-23,25-30H,3-15,24,31-34H2,1-2H3,(H,55,60)
InChIKeyWNZUQIRSQGPOHX-UHFFFAOYSA-N
XLogP13.47
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.85
LogP ≤ 513.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
The IUPAC name of [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate (CID 134227679) is [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate.
What is the SMILES notation for [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
The canonical SMILES for [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate is CCCCCCCCCCCCCCCC(=O)NC(C)(COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
The InChIKey is WNZUQIRSQGPOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57Cl4N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-45(60)55-50(2,33-63-48(61)46-39-20-16-18-22-43(39)58(56-46)31-35-25-27-37(51)29-41(35)53)34-64-49(62)47-40-21-17-19-23-44(40)59(57-47)32-36-26-28-38(52)30-42(36)54/h16-23,25-30H,3-15,24,31-34H2,1-2H3,(H,55,60).
What are the key properties of [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?
[3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate has a molecular weight of 949.85 g/mol, XLogP of 13.47, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 134227679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).