3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline

C21H14Cl2FN3 — CID 137226338

IUPAC3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESFc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H14Cl2FN3/c22-18-10-9-15(11-19(18)23)27-25-12-17-16-3-1-2-4-20(16)26-21(17)13-5-7-14(24)8-6-13/h1-12,26-27H/b25-12+
InChIKeyBXRBYEOMMGKDHJ-BRJLIKDPSA-N
MW398.27 g/mol
LogP6.73
Rot. Bonds4

About 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline

3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline (PubChem CID 137226338) has the molecular formula C21H14Cl2FN3 and a molecular weight of 398.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
PubChem CID137226338
Molecular FormulaC21H14Cl2FN3
Molecular Weight398.27 g/mol
Exact Mass397.05
IUPAC Name3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESFc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H14Cl2FN3/c22-18-10-9-15(11-19(18)23)27-25-12-17-16-3-1-2-4-20(16)26-21(17)13-5-7-14(24)8-6-13/h1-12,26-27H/b25-12+
InChIKeyBXRBYEOMMGKDHJ-BRJLIKDPSA-N
XLogP6.73
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The IUPAC name of 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline (CID 137226338) is 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The canonical SMILES for 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline is Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The InChIKey is BXRBYEOMMGKDHJ-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H14Cl2FN3/c22-18-10-9-15(11-19(18)23)27-25-12-17-16-3-1-2-4-20(16)26-21(17)13-5-7-14(24)8-6-13/h1-12,26-27H/b25-12+.
What are the key properties of 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline has a molecular weight of 398.27 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 137226338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).