(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one

C23H15ClN2O — CID 5471474

IUPAC(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one
SMILESO=C1/C(=C/c2c(Cl)[nH]c3ccccc23)c2ccccc2N1c1ccccc1
InChIInChI=1S/C23H15ClN2O/c24-22-18(16-10-4-6-12-20(16)25-22)14-19-17-11-5-7-13-21(17)26(23(19)27)15-8-2-1-3-9-15/h1-14,25H/b19-14+
InChIKeyRIAMCSQHTJHKHR-XMHGGMMESA-N
MW370.84 g/mol
LogP6.04
Rot. Bonds2

About (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one

(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one (PubChem CID 5471474) has the molecular formula C23H15ClN2O and a molecular weight of 370.84 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one
PubChem CID5471474
Molecular FormulaC23H15ClN2O
Molecular Weight370.84 g/mol
Exact Mass370.09
IUPAC Name(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one
SMILESO=C1/C(=C/c2c(Cl)[nH]c3ccccc23)c2ccccc2N1c1ccccc1
InChIInChI=1S/C23H15ClN2O/c24-22-18(16-10-4-6-12-20(16)25-22)14-19-17-11-5-7-13-21(17)26(23(19)27)15-8-2-1-3-9-15/h1-14,25H/b19-14+
InChIKeyRIAMCSQHTJHKHR-XMHGGMMESA-N
XLogP6.04
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one?
The IUPAC name of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one (CID 5471474) is (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one.
What is the SMILES notation for (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one?
The canonical SMILES for (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one is O=C1/C(=C/c2c(Cl)[nH]c3ccccc23)c2ccccc2N1c1ccccc1.
What is the InChIKey of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one?
The InChIKey is RIAMCSQHTJHKHR-XMHGGMMESA-N. The full InChI is InChI=1S/C23H15ClN2O/c24-22-18(16-10-4-6-12-20(16)25-22)14-19-17-11-5-7-13-21(17)26(23(19)27)15-8-2-1-3-9-15/h1-14,25H/b19-14+.
What are the key properties of (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one?
(3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one has a molecular weight of 370.84 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-1H-indol-3-yl)methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 5471474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).