[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate

C31H29N7O2 — CID 127033796

IUPAC[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate
SMILESCc1cc(C)cc(-n2cc(COC(=O)c3cc4ccccc4n3Cc3cn(-c4cc(C)cc(C)c4)nn3)nn2)c1
InChIInChI=1S/C31H29N7O2/c1-20-9-21(2)12-27(11-20)37-17-25(32-34-37)16-36-29-8-6-5-7-24(29)15-30(36)31(39)40-19-26-18-38(35-33-26)28-13-22(3)10-23(4)14-28/h5-15,17-18H,16,19H2,1-4H3
InChIKeyWZSZAHZXIDFUNG-UHFFFAOYSA-N
MW531.62 g/mol
LogP5.44
Rot. Bonds7

About [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate

[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate (PubChem CID 127033796) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate
PubChem CID127033796
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate
SMILESCc1cc(C)cc(-n2cc(COC(=O)c3cc4ccccc4n3Cc3cn(-c4cc(C)cc(C)c4)nn3)nn2)c1
InChIInChI=1S/C31H29N7O2/c1-20-9-21(2)12-27(11-20)37-17-25(32-34-37)16-36-29-8-6-5-7-24(29)15-30(36)31(39)40-19-26-18-38(35-33-26)28-13-22(3)10-23(4)14-28/h5-15,17-18H,16,19H2,1-4H3
InChIKeyWZSZAHZXIDFUNG-UHFFFAOYSA-N
XLogP5.44
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate?
The IUPAC name of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate (CID 127033796) is [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate.
What is the SMILES notation for [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate?
The canonical SMILES for [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate is Cc1cc(C)cc(-n2cc(COC(=O)c3cc4ccccc4n3Cc3cn(-c4cc(C)cc(C)c4)nn3)nn2)c1.
What is the InChIKey of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate?
The InChIKey is WZSZAHZXIDFUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-20-9-21(2)12-27(11-20)37-17-25(32-34-37)16-36-29-8-6-5-7-24(29)15-30(36)31(39)40-19-26-18-38(35-33-26)28-13-22(3)10-23(4)14-28/h5-15,17-18H,16,19H2,1-4H3.
What are the key properties of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate?
[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]indole-2-carboxylate is sourced from PubChem (CID 127033796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).