benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate

C39H41N3O6 — CID 58710833

IUPACbenzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C39H41N3O6/c1-25(2)29-20-13-15-26(3)32(29)23-40-38(46)42-36(44)30-21-14-22-31(34(30)41(42)24-33(43)48-39(4,5)6)37(45)47-35(27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-22,25,35H,23-24H2,1-6H3,(H,40,46)
InChIKeyHXTGTNRFSMGTOQ-UHFFFAOYSA-N
MW647.77 g/mol
LogP7.28
Rot. Bonds9

About benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate

benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate (PubChem CID 58710833) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate.

Molecular Properties

Compound Namebenzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate
PubChem CID58710833
Molecular FormulaC39H41N3O6
Molecular Weight647.77 g/mol
Exact Mass647.30
IUPAC Namebenzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C39H41N3O6/c1-25(2)29-20-13-15-26(3)32(29)23-40-38(46)42-36(44)30-21-14-22-31(34(30)41(42)24-33(43)48-39(4,5)6)37(45)47-35(27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-22,25,35H,23-24H2,1-6H3,(H,40,46)
InChIKeyHXTGTNRFSMGTOQ-UHFFFAOYSA-N
XLogP7.28
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate?
The IUPAC name of benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate (CID 58710833) is benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate.
What is the SMILES notation for benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate?
The canonical SMILES for benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate is Cc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2n1CC(=O)OC(C)(C)C.
What is the InChIKey of benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate?
The InChIKey is HXTGTNRFSMGTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O6/c1-25(2)29-20-13-15-26(3)32(29)23-40-38(46)42-36(44)30-21-14-22-31(34(30)41(42)24-33(43)48-39(4,5)6)37(45)47-35(27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-22,25,35H,23-24H2,1-6H3,(H,40,46).
What are the key properties of benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate?
benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate has a molecular weight of 647.77 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate is sourced from PubChem (CID 58710833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).