N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine

C20H18ClN5 — CID 91357021

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine
SMILESC/C(=N\CCc1c[nH]c2ccc(Cl)cc12)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H18ClN5/c1-14(20-13-26(25-24-20)17-5-3-2-4-6-17)22-10-9-15-12-23-19-8-7-16(21)11-18(15)19/h2-8,11-13,23H,9-10H2,1H3/b22-14+
InChIKeyVXYZGXXWPYACEG-HYARGMPZSA-N
MW363.85 g/mol
LogP4.45
Rot. Bonds5

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine (PubChem CID 91357021) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine
PubChem CID91357021
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine
SMILESC/C(=N\CCc1c[nH]c2ccc(Cl)cc12)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H18ClN5/c1-14(20-13-26(25-24-20)17-5-3-2-4-6-17)22-10-9-15-12-23-19-8-7-16(21)11-18(15)19/h2-8,11-13,23H,9-10H2,1H3/b22-14+
InChIKeyVXYZGXXWPYACEG-HYARGMPZSA-N
XLogP4.45
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine (CID 91357021) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine is C/C(=N\CCc1c[nH]c2ccc(Cl)cc12)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine?
The InChIKey is VXYZGXXWPYACEG-HYARGMPZSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-14(20-13-26(25-24-20)17-5-3-2-4-6-17)22-10-9-15-12-23-19-8-7-16(21)11-18(15)19/h2-8,11-13,23H,9-10H2,1H3/b22-14+.
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine has a molecular weight of 363.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine is sourced from PubChem (CID 91357021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).