N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline

C24H18F5N3 — CID 126035974

IUPACN-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline
SMILESCc1cccc2c(/C=N/Nc3c(F)c(F)c(F)c(F)c3F)c(C)n(Cc3ccccc3)c12
InChIInChI=1S/C24H18F5N3/c1-13-7-6-10-16-17(14(2)32(24(13)16)12-15-8-4-3-5-9-15)11-30-31-23-21(28)19(26)18(25)20(27)22(23)29/h3-11,31H,12H2,1-2H3/b30-11+
InChIKeyAQYGHCXYVMKULP-KNBZMSCYSA-N
MW443.42 g/mol
LogP6.45
Rot. Bonds5

About N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline

N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline (PubChem CID 126035974) has the molecular formula C24H18F5N3 and a molecular weight of 443.42 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline
PubChem CID126035974
Molecular FormulaC24H18F5N3
Molecular Weight443.42 g/mol
Exact Mass443.14
IUPAC NameN-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline
SMILESCc1cccc2c(/C=N/Nc3c(F)c(F)c(F)c(F)c3F)c(C)n(Cc3ccccc3)c12
InChIInChI=1S/C24H18F5N3/c1-13-7-6-10-16-17(14(2)32(24(13)16)12-15-8-4-3-5-9-15)11-30-31-23-21(28)19(26)18(25)20(27)22(23)29/h3-11,31H,12H2,1-2H3/b30-11+
InChIKeyAQYGHCXYVMKULP-KNBZMSCYSA-N
XLogP6.45
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline (CID 126035974) is N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline is Cc1cccc2c(/C=N/Nc3c(F)c(F)c(F)c(F)c3F)c(C)n(Cc3ccccc3)c12.
What is the InChIKey of N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is AQYGHCXYVMKULP-KNBZMSCYSA-N. The full InChI is InChI=1S/C24H18F5N3/c1-13-7-6-10-16-17(14(2)32(24(13)16)12-15-8-4-3-5-9-15)11-30-31-23-21(28)19(26)18(25)20(27)22(23)29/h3-11,31H,12H2,1-2H3/b30-11+.
What are the key properties of N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline?
N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 443.42 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 126035974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).