(3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one

C28H20ClNO — CID 73356509

IUPAC(3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one
SMILESO=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C28H20ClNO/c29-23-17-15-22(16-18-23)26(21-11-5-2-6-12-21)27-24-13-7-8-14-25(24)30(28(27)31)19-20-9-3-1-4-10-20/h1-18H,19H2/b27-26+
InChIKeyWJCHQNHAZNJMNW-CYYJNZCTSA-N
MW421.93 g/mol
LogP6.85
Rot. Bonds4

About (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one

(3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one (PubChem CID 73356509) has the molecular formula C28H20ClNO and a molecular weight of 421.93 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one
PubChem CID73356509
Molecular FormulaC28H20ClNO
Molecular Weight421.93 g/mol
Exact Mass421.12
IUPAC Name(3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one
SMILESO=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C28H20ClNO/c29-23-17-15-22(16-18-23)26(21-11-5-2-6-12-21)27-24-13-7-8-14-25(24)30(28(27)31)19-20-9-3-1-4-10-20/h1-18H,19H2/b27-26+
InChIKeyWJCHQNHAZNJMNW-CYYJNZCTSA-N
XLogP6.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one (CID 73356509) is (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one is O=C1/C(=C(\c2ccccc2)c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one?
The InChIKey is WJCHQNHAZNJMNW-CYYJNZCTSA-N. The full InChI is InChI=1S/C28H20ClNO/c29-23-17-15-22(16-18-23)26(21-11-5-2-6-12-21)27-24-13-7-8-14-25(24)30(28(27)31)19-20-9-3-1-4-10-20/h1-18H,19H2/b27-26+.
What are the key properties of (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one?
(3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one has a molecular weight of 421.93 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(4-chlorophenyl)-phenylmethylidene]indol-2-one is sourced from PubChem (CID 73356509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).