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

C25H25ClN6 — CID 142471682

IUPAC3-[2-[5-[(4-chlorophenyl)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)cc1
InChIInChI=1S/C25H25ClN6/c26-20-10-7-18(8-11-20)14-25-31-30-24(32(25)13-3-4-21-16-27-17-29-21)12-9-19-15-28-23-6-2-1-5-22(19)23/h1-2,5-8,10-11,15-17,28H,3-4,9,12-14H2,(H,27,29)
InChIKeyOFRYEKCADGLSOA-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.14
Rot. Bonds9

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

3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471682) has the molecular formula C25H25ClN6 and a molecular weight of 444.97 g/mol. Its IUPAC name is 3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471682
Molecular FormulaC25H25ClN6
Molecular Weight444.97 g/mol
Exact Mass444.18
IUPAC Name3-[2-[5-[(4-chlorophenyl)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)cc1
InChIInChI=1S/C25H25ClN6/c26-20-10-7-18(8-11-20)14-25-31-30-24(32(25)13-3-4-21-16-27-17-29-21)12-9-19-15-28-23-6-2-1-5-22(19)23/h1-2,5-8,10-11,15-17,28H,3-4,9,12-14H2,(H,27,29)
InChIKeyOFRYEKCADGLSOA-UHFFFAOYSA-N
XLogP5.14
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indol-3-ylmethylideneamino)-1H-benzimidazol-2-amine
CID 2850534
2-(4-chlorophenyl)-3H-imidazo[4,5-c]quinoline
CID 10540663
1H-Indole-3-carboxaldehyde 1H-Benzimidazol-2-ylhydrazone
CID 135451354
3-((N-(2-tetrazol-5-yl-6-chlorobenzyl)-5-indolyl)methyl)-5,7-dimethyl-2-ethyl-3H-imidazo(4,5-b)pyridine
CID 192345
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471730
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471832
3-[[5-[(3-bromophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 142471848
6-fluoro-3-[[5-(4-fluorophenyl)sulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471873
6-fluoro-3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471924
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471936
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3804160
Benzyl-methyl-{(S)-1-[2-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-ethyl]-pyrrolidin-2-ylmethyl}-amine
CID 10597902

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471682) is 3-[2-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-[(4-chlorophenyl)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)cc1.
What is the InChIKey of 3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is OFRYEKCADGLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6/c26-20-10-7-18(8-11-20)14-25-31-30-24(32(25)13-3-4-21-16-27-17-29-21)12-9-19-15-28-23-6-2-1-5-22(19)23/h1-2,5-8,10-11,15-17,28H,3-4,9,12-14H2,(H,27,29).
What are the key properties of 3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 444.97 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).