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

C21H15ClFN3 — CID 137226354

IUPAC3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESFc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H15ClFN3/c22-15-4-3-5-17(12-15)26-24-13-19-18-6-1-2-7-20(18)25-21(19)14-8-10-16(23)11-9-14/h1-13,25-26H/b24-13+
InChIKeySMYSEEAXBXDOHR-ZMOGYAJESA-N
MW363.82 g/mol
LogP6.07
Rot. Bonds4

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

3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline (PubChem CID 137226354) has the molecular formula C21H15ClFN3 and a molecular weight of 363.82 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
PubChem CID137226354
Molecular FormulaC21H15ClFN3
Molecular Weight363.82 g/mol
Exact Mass363.09
IUPAC Name3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESFc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H15ClFN3/c22-15-4-3-5-17(12-15)26-24-13-19-18-6-1-2-7-20(18)25-21(19)14-8-10-16(23)11-9-14/h1-13,25-26H/b24-13+
InChIKeySMYSEEAXBXDOHR-ZMOGYAJESA-N
XLogP6.07
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.82
LogP ≤ 56.07
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-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The IUPAC name of 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline (CID 137226354) is 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline.
What is the SMILES notation for 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The canonical SMILES for 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline is Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The InChIKey is SMYSEEAXBXDOHR-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H15ClFN3/c22-15-4-3-5-17(12-15)26-24-13-19-18-6-1-2-7-20(18)25-21(19)14-8-10-16(23)11-9-14/h1-13,25-26H/b24-13+.
What are the key properties of 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline has a molecular weight of 363.82 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 137226354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).