3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

C32H32N6O — CID 142471893

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESc1ccc(COc2cccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3cnc[nH]3)c2)cc1
InChIInChI=1S/C32H32N6O/c1-2-8-24(9-3-1)22-39-28-12-6-10-25(18-28)19-32-37-36-31(38(32)17-7-11-27-21-33-23-35-27)16-15-26-20-34-30-14-5-4-13-29(26)30/h1-6,8-10,12-14,18,20-21,23,34H,7,11,15-17,19,22H2,(H,33,35)
InChIKeyCDLQIWBRSYXSBW-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.07
Rot. Bonds12

About 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471893) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471893
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESc1ccc(COc2cccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3cnc[nH]3)c2)cc1
InChIInChI=1S/C32H32N6O/c1-2-8-24(9-3-1)22-39-28-12-6-10-25(18-28)19-32-37-36-31(38(32)17-7-11-27-21-33-23-35-27)16-15-26-20-34-30-14-5-4-13-29(26)30/h1-6,8-10,12-14,18,20-21,23,34H,7,11,15-17,19,22H2,(H,33,35)
InChIKeyCDLQIWBRSYXSBW-UHFFFAOYSA-N
XLogP6.07
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471893) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is c1ccc(COc2cccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3cnc[nH]3)c2)cc1.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is CDLQIWBRSYXSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O/c1-2-8-24(9-3-1)22-39-28-12-6-10-25(18-28)19-32-37-36-31(38(32)17-7-11-27-21-33-23-35-27)16-15-26-20-34-30-14-5-4-13-29(26)30/h1-6,8-10,12-14,18,20-21,23,34H,7,11,15-17,19,22H2,(H,33,35).
What are the key properties of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 516.65 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).