3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile

C27H25N3 — CID 123972225

IUPAC3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile
SMILESCCc1ccc2[nH]cc(CC/N=C(\C)c3cccc(-c4cccc(C#N)c4)c3)c2c1
InChIInChI=1S/C27H25N3/c1-3-20-10-11-27-26(15-20)25(18-30-27)12-13-29-19(2)22-7-5-9-24(16-22)23-8-4-6-21(14-23)17-28/h4-11,14-16,18,30H,3,12-13H2,1-2H3/b29-19+
InChIKeyZUZQHVVPEZSBGU-VUTHCHCSSA-N
MW391.52 g/mol
LogP6.32
Rot. Bonds6

About 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile

3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile (PubChem CID 123972225) has the molecular formula C27H25N3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile
PubChem CID123972225
Molecular FormulaC27H25N3
Molecular Weight391.52 g/mol
Exact Mass391.20
IUPAC Name3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile
SMILESCCc1ccc2[nH]cc(CC/N=C(\C)c3cccc(-c4cccc(C#N)c4)c3)c2c1
InChIInChI=1S/C27H25N3/c1-3-20-10-11-27-26(15-20)25(18-30-27)12-13-29-19(2)22-7-5-9-24(16-22)23-8-4-6-21(14-23)17-28/h4-11,14-16,18,30H,3,12-13H2,1-2H3/b29-19+
InChIKeyZUZQHVVPEZSBGU-VUTHCHCSSA-N
XLogP6.32
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-1-(3-pyridin-4-ylphenyl)ethanimine
CID 123263622
N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-1-[3-(2-fluorophenyl)phenyl]ethanimine
CID 123794883
2-(5-chloro-1H-indol-3-yl)ethylimino-[3-[(4-cyanophenyl)methyl]benzoyl]iminoazanium
CID 175303401
1-(5-ethyl-1H-indol-3-yl)-N-methylmethanamine
CID 82490825
1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111802087
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
N,N-dibenzyl-2-(5-ethyl-1H-indol-3-yl)ethanamine
CID 175502813
1-[2-(5-ethyl-1H-indol-3-yl)ethyl]cyclopropan-1-amine
CID 105486018
1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024620
5-ethyl-3-[2-[3-[1-[3-[(4-methoxyphenyl)methyl]phenyl]ethenyl]cyclopropen-1-yl]ethyl]-1H-indole
CID 123366328
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-cyanoanilino)benzamide
CID 86699438
1-[(3-cyanophenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888761

Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile (CID 123972225) is 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile is CCc1ccc2[nH]cc(CC/N=C(\C)c3cccc(-c4cccc(C#N)c4)c3)c2c1.
What is the InChIKey of 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile?
The InChIKey is ZUZQHVVPEZSBGU-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H25N3/c1-3-20-10-11-27-26(15-20)25(18-30-27)12-13-29-19(2)22-7-5-9-24(16-22)23-8-4-6-21(14-23)17-28/h4-11,14-16,18,30H,3,12-13H2,1-2H3/b29-19+.
What are the key properties of 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile?
3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile has a molecular weight of 391.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[2-(5-ethyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]phenyl]benzonitrile is sourced from PubChem (CID 123972225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).