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

C25H25N7O2 — CID 142471703

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESO=[N+]([O-])c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25N7O2/c33-32(34)21-7-3-5-18(13-21)14-25-30-29-24(31(25)12-4-6-20-16-26-17-28-20)11-10-19-15-27-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,27H,4,6,10-12,14H2,(H,26,28)
InChIKeyOXOFADKRDXDBGM-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.40
Rot. Bonds10

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

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471703) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471703
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESO=[N+]([O-])c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25N7O2/c33-32(34)21-7-3-5-18(13-21)14-25-30-29-24(31(25)12-4-6-20-16-26-17-28-20)11-10-19-15-27-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,27H,4,6,10-12,14H2,(H,26,28)
InChIKeyOXOFADKRDXDBGM-UHFFFAOYSA-N
XLogP4.40
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)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-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471703) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)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-nitrophenyl)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-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is O=[N+]([O-])c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is OXOFADKRDXDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c33-32(34)21-7-3-5-18(13-21)14-25-30-29-24(31(25)12-4-6-20-16-26-17-28-20)11-10-19-15-27-23-9-2-1-8-22(19)23/h1-3,5,7-9,13,15-17,27H,4,6,10-12,14H2,(H,26,28).
What are the key properties of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 455.52 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-nitrophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).