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

C25H24Cl2N6 — CID 56945132

IUPAC3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESClc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C25H24Cl2N6/c26-21-9-7-17(12-22(21)27)13-25-32-31-24(33(25)11-3-4-19-15-28-16-30-19)10-8-18-14-29-23-6-2-1-5-20(18)23/h1-2,5-7,9,12,14-16,29H,3-4,8,10-11,13H2,(H,28,30)
InChIKeyMYPLDJKSSOVSCI-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.80
Rot. Bonds9

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

3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 56945132) has the molecular formula C25H24Cl2N6 and a molecular weight of 479.42 g/mol. Its IUPAC name is 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID56945132
Molecular FormulaC25H24Cl2N6
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESClc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C25H24Cl2N6/c26-21-9-7-17(12-22(21)27)13-25-32-31-24(33(25)11-3-4-19-15-28-16-30-19)10-8-18-14-29-23-6-2-1-5-20(18)23/h1-2,5-7,9,12,14-16,29H,3-4,8,10-11,13H2,(H,28,30)
InChIKeyMYPLDJKSSOVSCI-UHFFFAOYSA-N
XLogP5.80
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 56945132) is 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Clc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1Cl.
What is the InChIKey of 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is MYPLDJKSSOVSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6/c26-21-9-7-17(12-22(21)27)13-25-32-31-24(33(25)11-3-4-19-15-28-16-30-19)10-8-18-14-29-23-6-2-1-5-20(18)23/h1-2,5-7,9,12,14-16,29H,3-4,8,10-11,13H2,(H,28,30).
What are the key properties of 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 479.42 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 56945132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).