3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole

C34H37N7 — CID 46902875

IUPAC3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole
SMILESCCc1cc(-c2nnn(-c3cc(C(C)C)ccc3C)c2CC)ccc1-c1cn(CCc2c[nH]c3ccccc23)nn1
InChIInChI=1S/C34H37N7/c1-6-24-18-26(34-32(7-2)41(39-37-34)33-19-25(22(3)4)13-12-23(33)5)14-15-29(24)31-21-40(38-36-31)17-16-27-20-35-30-11-9-8-10-28(27)30/h8-15,18-22,35H,6-7,16-17H2,1-5H3
InChIKeyKJODBKFEZFNRDL-UHFFFAOYSA-N
MW543.72 g/mol
LogP7.47
Rot. Bonds9

About 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole

3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole (PubChem CID 46902875) has the molecular formula C34H37N7 and a molecular weight of 543.72 g/mol. Its IUPAC name is 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole
PubChem CID46902875
Molecular FormulaC34H37N7
Molecular Weight543.72 g/mol
Exact Mass543.31
IUPAC Name3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole
SMILESCCc1cc(-c2nnn(-c3cc(C(C)C)ccc3C)c2CC)ccc1-c1cn(CCc2c[nH]c3ccccc23)nn1
InChIInChI=1S/C34H37N7/c1-6-24-18-26(34-32(7-2)41(39-37-34)33-19-25(22(3)4)13-12-23(33)5)14-15-29(24)31-21-40(38-36-31)17-16-27-20-35-30-11-9-8-10-28(27)30/h8-15,18-22,35H,6-7,16-17H2,1-5H3
InChIKeyKJODBKFEZFNRDL-UHFFFAOYSA-N
XLogP7.47
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole (CID 46902875) is 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole is CCc1cc(-c2nnn(-c3cc(C(C)C)ccc3C)c2CC)ccc1-c1cn(CCc2c[nH]c3ccccc23)nn1.
What is the InChIKey of 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
The InChIKey is KJODBKFEZFNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7/c1-6-24-18-26(34-32(7-2)41(39-37-34)33-19-25(22(3)4)13-12-23(33)5)14-15-29(24)31-21-40(38-36-31)17-16-27-20-35-30-11-9-8-10-28(27)30/h8-15,18-22,35H,6-7,16-17H2,1-5H3.
What are the key properties of 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole?
3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole has a molecular weight of 543.72 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-ethyl-4-[5-ethyl-1-(2-methyl-5-propan-2-ylphenyl)triazol-4-yl]phenyl]triazol-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 46902875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).