CID 58833977

C20H15N3O4Y-2 — CID 58833977

IUPAC—
SMILESO=C1Nc2ccc(CN3[CH-]CC3)cc2C1=O.O=C1[N-]C(=O)c2ccccc21.[Y]
InChIInChI=1S/C12H11N2O2.C8H5NO2.Y/c15-11-9-6-8(7-14-4-1-5-14)2-3-10(9)13-12(11)16;10-7-5-3-1-2-4-6(5)8(11)9-7;/h2-4,6H,1,5,7H2,(H,13,15,16);1-4H,(H,9,10,11);/q-1;;/p-1
InChIKeyUZHBMBREOJIUNJ-UHFFFAOYSA-M
MW450.26 g/mol
LogP2.54
Rot. Bonds2

About CID 58833977

CID 58833977 (PubChem CID 58833977) has the molecular formula C20H15N3O4Y-2 and a molecular weight of 450.26 g/mol.

Molecular Properties

Compound NameCID 58833977
PubChem CID58833977
Molecular FormulaC20H15N3O4Y-2
Molecular Weight450.26 g/mol
Exact Mass450.01
IUPAC Name—
SMILESO=C1Nc2ccc(CN3[CH-]CC3)cc2C1=O.O=C1[N-]C(=O)c2ccccc21.[Y]
InChIInChI=1S/C12H11N2O2.C8H5NO2.Y/c15-11-9-6-8(7-14-4-1-5-14)2-3-10(9)13-12(11)16;10-7-5-3-1-2-4-6(5)8(11)9-7;/h2-4,6H,1,5,7H2,(H,13,15,16);1-4H,(H,9,10,11);/q-1;;/p-1
InChIKeyUZHBMBREOJIUNJ-UHFFFAOYSA-M
XLogP2.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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(E)-5-(3-Fluorostyryl)isatin
CID 44575104
1-Benzyl-2,3-dioxoindoline-5-carboxamide
CID 515962
(E)-5-Styrylisatin
CID 42628986
5-(2-Phenylethyl)Isatin
CID 53319928
1-[2-(2,3-Dioxoindol-1-yl)ethyl]indole-2,3-dione
CID 3114312
N-(2,6-diethylphenyl)-2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetamide
CID 1631473
5-(4-Phenylbutyl)Isatin
CID 50994176
N-(1,3-dioxo-4-isoindolyl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide
CID 4432160
3-oxo-2-propyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]isoindoline-4-carboxamide
CID 3240431
N-(4-Methylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 5157141

Frequently Asked Questions

What is the IUPAC name of CID 58833977?
The IUPAC name of CID 58833977 (CID 58833977) is not available.
What is the SMILES notation for CID 58833977?
The canonical SMILES for CID 58833977 is O=C1Nc2ccc(CN3[CH-]CC3)cc2C1=O.O=C1[N-]C(=O)c2ccccc21.[Y].
What is the InChIKey of CID 58833977?
The InChIKey is UZHBMBREOJIUNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N2O2.C8H5NO2.Y/c15-11-9-6-8(7-14-4-1-5-14)2-3-10(9)13-12(11)16;10-7-5-3-1-2-4-6(5)8(11)9-7;/h2-4,6H,1,5,7H2,(H,13,15,16);1-4H,(H,9,10,11);/q-1;;/p-1.
What are the key properties of CID 58833977?
CID 58833977 has a molecular weight of 450.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58833977 is sourced from PubChem (CID 58833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).