(3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one

C21H21ClN2O — CID 155529841

IUPAC(3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(Nc3ccc(Cl)cc3)cc2/C1=C\C1CCCCC1
InChIInChI=1S/C21H21ClN2O/c22-15-6-8-16(9-7-15)23-17-10-11-20-18(13-17)19(21(25)24-20)12-14-4-2-1-3-5-14/h6-14,23H,1-5H2,(H,24,25)/b19-12+
InChIKeyNYJXHRXQXWTQCS-XDHOZWIPSA-N
MW352.87 g/mol
LogP6.00
Rot. Bonds3

About (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one

(3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one (PubChem CID 155529841) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one
PubChem CID155529841
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name(3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(Nc3ccc(Cl)cc3)cc2/C1=C\C1CCCCC1
InChIInChI=1S/C21H21ClN2O/c22-15-6-8-16(9-7-15)23-17-10-11-20-18(13-17)19(21(25)24-20)12-14-4-2-1-3-5-14/h6-14,23H,1-5H2,(H,24,25)/b19-12+
InChIKeyNYJXHRXQXWTQCS-XDHOZWIPSA-N
XLogP6.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one (CID 155529841) is (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(Nc3ccc(Cl)cc3)cc2/C1=C\C1CCCCC1.
What is the InChIKey of (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one?
The InChIKey is NYJXHRXQXWTQCS-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21ClN2O/c22-15-6-8-16(9-7-15)23-17-10-11-20-18(13-17)19(21(25)24-20)12-14-4-2-1-3-5-14/h6-14,23H,1-5H2,(H,24,25)/b19-12+.
What are the key properties of (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one?
(3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one has a molecular weight of 352.87 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-chloroanilino)-3-(cyclohexylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 155529841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).