CID 42598695

C31H26N2O3 — CID 42598695

IUPAC—
SMILESCc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
InChIInChI=1S/C31H26N2O3/c1-18-11-13-19(14-12-18)24-17-33(2)31(27(34)22-8-3-4-9-23(22)28(31)35)30(24)16-15-21-20-7-5-6-10-25(20)32-26(21)29(30)36/h3-14,24,32H,15-17H2,1-2H3/t24-,30+/m0/s1
InChIKeyXPRDZZIARXGMBZ-QABMSTFYSA-N
MW474.56 g/mol
LogP5.14
Rot. Bonds1

About CID 42598695

CID 42598695 (PubChem CID 42598695) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol.

Molecular Properties

Compound NameCID 42598695
PubChem CID42598695
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name—
SMILESCc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
InChIInChI=1S/C31H26N2O3/c1-18-11-13-19(14-12-18)24-17-33(2)31(27(34)22-8-3-4-9-23(22)28(31)35)30(24)16-15-21-20-7-5-6-10-25(20)32-26(21)29(30)36/h3-14,24,32H,15-17H2,1-2H3/t24-,30+/m0/s1
InChIKeyXPRDZZIARXGMBZ-QABMSTFYSA-N
XLogP5.14
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.14
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 42598695?
The IUPAC name of CID 42598695 (CID 42598695) is not available.
What is the SMILES notation for CID 42598695?
The canonical SMILES for CID 42598695 is Cc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1.
What is the InChIKey of CID 42598695?
The InChIKey is XPRDZZIARXGMBZ-QABMSTFYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-18-11-13-19(14-12-18)24-17-33(2)31(27(34)22-8-3-4-9-23(22)28(31)35)30(24)16-15-21-20-7-5-6-10-25(20)32-26(21)29(30)36/h3-14,24,32H,15-17H2,1-2H3/t24-,30+/m0/s1.
What are the key properties of CID 42598695?
CID 42598695 has a molecular weight of 474.56 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42598695 is sourced from PubChem (CID 42598695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).