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

C26H26Cl2N6 — CID 142471737

IUPAC3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
SMILESCn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2cnc[nH]2)c2ccccc21
InChIInChI=1S/C26H26Cl2N6/c1-33-16-19(21-6-2-3-7-24(21)33)9-11-25-31-32-26(14-18-8-10-22(27)23(28)13-18)34(25)12-4-5-20-15-29-17-30-20/h2-3,6-8,10,13,15-17H,4-5,9,11-12,14H2,1H3,(H,29,30)
InChIKeyHAVOYAUVXMOTJN-UHFFFAOYSA-N
MW493.44 g/mol
LogP5.81
Rot. Bonds9

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

3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole (PubChem CID 142471737) has the molecular formula C26H26Cl2N6 and a molecular weight of 493.44 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]-1-methylindole.

Molecular Properties

Compound Name3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
PubChem CID142471737
Molecular FormulaC26H26Cl2N6
Molecular Weight493.44 g/mol
Exact Mass492.16
IUPAC Name3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
SMILESCn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2cnc[nH]2)c2ccccc21
InChIInChI=1S/C26H26Cl2N6/c1-33-16-19(21-6-2-3-7-24(21)33)9-11-25-31-32-26(14-18-8-10-22(27)23(28)13-18)34(25)12-4-5-20-15-29-17-30-20/h2-3,6-8,10,13,15-17H,4-5,9,11-12,14H2,1H3,(H,29,30)
InChIKeyHAVOYAUVXMOTJN-UHFFFAOYSA-N
XLogP5.81
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-1-methylindole?
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]-1-methylindole (CID 142471737) is 3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole.
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]-1-methylindole?
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]-1-methylindole is Cn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2cnc[nH]2)c2ccccc21.
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]-1-methylindole?
The InChIKey is HAVOYAUVXMOTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6/c1-33-16-19(21-6-2-3-7-24(21)33)9-11-25-31-32-26(14-18-8-10-22(27)23(28)13-18)34(25)12-4-5-20-15-29-17-30-20/h2-3,6-8,10,13,15-17H,4-5,9,11-12,14H2,1H3,(H,29,30).
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]-1-methylindole?
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole has a molecular weight of 493.44 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-methylindole is sourced from PubChem (CID 142471737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).