(3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one

C24H18N2O3 — CID 122182271

IUPAC(3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
SMILESO=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C24H18N2O3/c27-24-22(11-6-9-18-13-15-20(16-14-18)26(28)29)21-10-4-5-12-23(21)25(24)17-19-7-2-1-3-8-19/h1-16H,17H2/b9-6+,22-11+
InChIKeyAQOPKQZDRIMOPX-HZFIRUDTSA-N
MW382.42 g/mol
LogP5.24
Rot. Bonds5

About (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one

(3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one (PubChem CID 122182271) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
PubChem CID122182271
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name(3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
SMILESO=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C24H18N2O3/c27-24-22(11-6-9-18-13-15-20(16-14-18)26(28)29)21-10-4-5-12-23(21)25(24)17-19-7-2-1-3-8-19/h1-16H,17H2/b9-6+,22-11+
InChIKeyAQOPKQZDRIMOPX-HZFIRUDTSA-N
XLogP5.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one (CID 122182271) is (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one is O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
The InChIKey is AQOPKQZDRIMOPX-HZFIRUDTSA-N. The full InChI is InChI=1S/C24H18N2O3/c27-24-22(11-6-9-18-13-15-20(16-14-18)26(28)29)21-10-4-5-12-23(21)25(24)17-19-7-2-1-3-8-19/h1-16H,17H2/b9-6+,22-11+.
What are the key properties of (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
(3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one has a molecular weight of 382.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one is sourced from PubChem (CID 122182271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).