4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile

C18H16N4 — CID 126733548

IUPAC4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile
SMILESC=Nc1cc(C#N)ccc1Nc1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C18H16N4/c1-11-8-12(2)18(14-6-7-21-17(11)14)22-15-5-4-13(10-19)9-16(15)20-3/h4-9,21-22H,3H2,1-2H3
InChIKeyUHIGIOCRCLXEMA-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.73
Rot. Bonds3

About 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile

4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile (PubChem CID 126733548) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile.

Molecular Properties

Compound Name4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile
PubChem CID126733548
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile
SMILESC=Nc1cc(C#N)ccc1Nc1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C18H16N4/c1-11-8-12(2)18(14-6-7-21-17(11)14)22-15-5-4-13(10-19)9-16(15)20-3/h4-9,21-22H,3H2,1-2H3
InChIKeyUHIGIOCRCLXEMA-UHFFFAOYSA-N
XLogP4.73
TPSA63.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile?
The IUPAC name of 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile (CID 126733548) is 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile.
What is the SMILES notation for 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile?
The canonical SMILES for 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile is C=Nc1cc(C#N)ccc1Nc1c(C)cc(C)c2[nH]ccc12.
What is the InChIKey of 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile?
The InChIKey is UHIGIOCRCLXEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-11-8-12(2)18(14-6-7-21-17(11)14)22-15-5-4-13(10-19)9-16(15)20-3/h4-9,21-22H,3H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile?
4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-1H-indol-4-yl)amino]-3-(methylideneamino)benzonitrile is sourced from PubChem (CID 126733548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).