1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one

C35H31N7O — CID 135022684

IUPAC1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C1(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C35H31N7O/c43-34-35(20-30-25-40(38-36-30)22-27-12-4-1-5-13-27,21-31-26-41(39-37-31)23-28-14-6-2-7-15-28)32-18-10-11-19-33(32)42(34)24-29-16-8-3-9-17-29/h1-19,25-26H,20-24H2
InChIKeyVKIJHNXWMXIVMN-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.24
Rot. Bonds10

About 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one

1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one (PubChem CID 135022684) has the molecular formula C35H31N7O and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one
PubChem CID135022684
Molecular FormulaC35H31N7O
Molecular Weight565.68 g/mol
Exact Mass565.26
IUPAC Name1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C1(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C35H31N7O/c43-34-35(20-30-25-40(38-36-30)22-27-12-4-1-5-13-27,21-31-26-41(39-37-31)23-28-14-6-2-7-15-28)32-18-10-11-19-33(32)42(34)24-29-16-8-3-9-17-29/h1-19,25-26H,20-24H2
InChIKeyVKIJHNXWMXIVMN-UHFFFAOYSA-N
XLogP5.24
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one?
The IUPAC name of 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one (CID 135022684) is 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one.
What is the SMILES notation for 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one?
The canonical SMILES for 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one is O=C1N(Cc2ccccc2)c2ccccc2C1(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one?
The InChIKey is VKIJHNXWMXIVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O/c43-34-35(20-30-25-40(38-36-30)22-27-12-4-1-5-13-27,21-31-26-41(39-37-31)23-28-14-6-2-7-15-28)32-18-10-11-19-33(32)42(34)24-29-16-8-3-9-17-29/h1-19,25-26H,20-24H2.
What are the key properties of 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one?
1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one has a molecular weight of 565.68 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-bis[(1-benzyltriazol-4-yl)methyl]indol-2-one is sourced from PubChem (CID 135022684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).