methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate

C18H14N2O5 — CID 132556997

IUPACmethyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H14N2O5/c1-25-17(21)10-15-14-4-2-3-5-16(14)19(18(15)22)11-12-6-8-13(9-7-12)20(23)24/h2-10H,11H2,1H3/b15-10+
InChIKeyYTTDNMCGRKADKZ-XNTDXEJSSA-N
MW338.32 g/mol
LogP2.70
Rot. Bonds4

About methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate

methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate (PubChem CID 132556997) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
PubChem CID132556997
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Namemethyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H14N2O5/c1-25-17(21)10-15-14-4-2-3-5-16(14)19(18(15)22)11-12-6-8-13(9-7-12)20(23)24/h2-10H,11H2,1H3/b15-10+
InChIKeyYTTDNMCGRKADKZ-XNTDXEJSSA-N
XLogP2.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021
(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid
CID 58101384
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
(3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122985
ethyl 2-[1-(2,2-dimethylpropyl)-2-oxoindol-3-ylidene]acetate
CID 76656040
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate (CID 132556997) is methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate is COC(=O)/C=C1/C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate?
The InChIKey is YTTDNMCGRKADKZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-25-17(21)10-15-14-4-2-3-5-16(14)19(18(15)22)11-12-6-8-13(9-7-12)20(23)24/h2-10H,11H2,1H3/b15-10+.
What are the key properties of methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate?
methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate has a molecular weight of 338.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate is sourced from PubChem (CID 132556997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).