CID 42598694

C30H24N2O3 — CID 42598694

IUPAC—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H24N2O3/c1-32-17-23(18-9-3-2-4-10-18)29(30(32)26(33)21-12-5-6-13-22(21)27(30)34)16-15-20-19-11-7-8-14-24(19)31-25(20)28(29)35/h2-14,23,31H,15-17H2,1H3/t23-,29+/m0/s1
InChIKeyMZPKBOKEPDOODL-MUAVYFROSA-N
MW460.53 g/mol
LogP4.83
Rot. Bonds1

About CID 42598694

CID 42598694 (PubChem CID 42598694) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol.

Molecular Properties

Compound NameCID 42598694
PubChem CID42598694
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H24N2O3/c1-32-17-23(18-9-3-2-4-10-18)29(30(32)26(33)21-12-5-6-13-22(21)27(30)34)16-15-20-19-11-7-8-14-24(19)31-25(20)28(29)35/h2-14,23,31H,15-17H2,1H3/t23-,29+/m0/s1
InChIKeyMZPKBOKEPDOODL-MUAVYFROSA-N
XLogP4.83
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 42598694?
The IUPAC name of CID 42598694 (CID 42598694) is not available.
What is the SMILES notation for CID 42598694?
The canonical SMILES for CID 42598694 is CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 42598694?
The InChIKey is MZPKBOKEPDOODL-MUAVYFROSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-32-17-23(18-9-3-2-4-10-18)29(30(32)26(33)21-12-5-6-13-22(21)27(30)34)16-15-20-19-11-7-8-14-24(19)31-25(20)28(29)35/h2-14,23,31H,15-17H2,1H3/t23-,29+/m0/s1.
What are the key properties of CID 42598694?
CID 42598694 has a molecular weight of 460.53 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42598694 is sourced from PubChem (CID 42598694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).