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

C25H20N2O4 — CID 122182273

IUPAC(3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
SMILESCOc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C25H20N2O4/c1-31-21-15-11-19(12-16-21)17-26-24-8-3-2-6-22(24)23(25(26)28)7-4-5-18-9-13-20(14-10-18)27(29)30/h2-16H,17H2,1H3/b5-4+,23-7+
InChIKeyBHTCXYKONZVALL-VJNONLRMSA-N
MW412.45 g/mol
LogP5.25
Rot. Bonds6

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

(3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one (PubChem CID 122182273) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
PubChem CID122182273
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
SMILESCOc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C25H20N2O4/c1-31-21-15-11-19(12-16-21)17-26-24-8-3-2-6-22(24)23(25(26)28)7-4-5-18-9-13-20(14-10-18)27(29)30/h2-16H,17H2,1H3/b5-4+,23-7+
InChIKeyBHTCXYKONZVALL-VJNONLRMSA-N
XLogP5.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
The IUPAC name of (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one (CID 122182273) is (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one.
What is the SMILES notation for (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
The canonical SMILES for (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one is COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.
What is the InChIKey of (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
The InChIKey is BHTCXYKONZVALL-VJNONLRMSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-31-21-15-11-19(12-16-21)17-26-24-8-3-2-6-22(24)23(25(26)28)7-4-5-18-9-13-20(14-10-18)27(29)30/h2-16H,17H2,1H3/b5-4+,23-7+.
What are the key properties of (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one?
(3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one has a molecular weight of 412.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one is sourced from PubChem (CID 122182273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).