benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate

C33H31N3O4 — CID 68837593

IUPACbenzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate
SMILESCCN(Cc1ccccc1C)C(=O)n1c(=O)c2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2n1C
InChIInChI=1S/C33H31N3O4/c1-4-35(22-26-19-12-11-14-23(26)2)33(39)36-31(37)27-20-13-21-28(29(27)34(36)3)32(38)40-30(24-15-7-5-8-16-24)25-17-9-6-10-18-25/h5-21,30H,4,22H2,1-3H3
InChIKeyANTRDEWAMXSJIP-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.09
Rot. Bonds7

About benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate

benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate (PubChem CID 68837593) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate
PubChem CID68837593
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Namebenzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate
SMILESCCN(Cc1ccccc1C)C(=O)n1c(=O)c2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2n1C
InChIInChI=1S/C33H31N3O4/c1-4-35(22-26-19-12-11-14-23(26)2)33(39)36-31(37)27-20-13-21-28(29(27)34(36)3)32(38)40-30(24-15-7-5-8-16-24)25-17-9-6-10-18-25/h5-21,30H,4,22H2,1-3H3
InChIKeyANTRDEWAMXSJIP-UHFFFAOYSA-N
XLogP6.09
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate?
The IUPAC name of benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate (CID 68837593) is benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate.
What is the SMILES notation for benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate?
The canonical SMILES for benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate is CCN(Cc1ccccc1C)C(=O)n1c(=O)c2cccc(C(=O)OC(c3ccccc3)c3ccccc3)c2n1C.
What is the InChIKey of benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate?
The InChIKey is ANTRDEWAMXSJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-4-35(22-26-19-12-11-14-23(26)2)33(39)36-31(37)27-20-13-21-28(29(27)34(36)3)32(38)40-30(24-15-7-5-8-16-24)25-17-9-6-10-18-25/h5-21,30H,4,22H2,1-3H3.
What are the key properties of benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate?
benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[ethyl-[(2-methylphenyl)methyl]carbamoyl]-1-methyl-3-oxoindazole-7-carboxylate is sourced from PubChem (CID 68837593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).