CID 42598936

C34H28N2O2 — CID 42598936

IUPAC—
SMILESCc1ccc([C@@H]2CN(C)[C@@]3(C(=O)c4cccc5cccc3c45)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
InChIInChI=1S/C34H28N2O2/c1-20-13-15-21(16-14-20)27-19-36(2)34(26-11-6-8-22-7-5-10-25(29(22)26)31(34)37)33(27)18-17-24-23-9-3-4-12-28(23)35-30(24)32(33)38/h3-16,27,35H,17-19H2,1-2H3/t27-,33+,34-/m0/s1
InChIKeyIXOLNTUAIKCPRR-BIWWMPFASA-N
MW496.61 g/mol
LogP6.57
Rot. Bonds1

About CID 42598936

CID 42598936 (PubChem CID 42598936) has the molecular formula C34H28N2O2 and a molecular weight of 496.61 g/mol.

Molecular Properties

Compound NameCID 42598936
PubChem CID42598936
Molecular FormulaC34H28N2O2
Molecular Weight496.61 g/mol
Exact Mass496.22
IUPAC Name—
SMILESCc1ccc([C@@H]2CN(C)[C@@]3(C(=O)c4cccc5cccc3c45)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
InChIInChI=1S/C34H28N2O2/c1-20-13-15-21(16-14-20)27-19-36(2)34(26-11-6-8-22-7-5-10-25(29(22)26)31(34)37)33(27)18-17-24-23-9-3-4-12-28(23)35-30(24)32(33)38/h3-16,27,35H,17-19H2,1-2H3/t27-,33+,34-/m0/s1
InChIKeyIXOLNTUAIKCPRR-BIWWMPFASA-N
XLogP6.57
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze CID 42598936 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 42598936?
The IUPAC name of CID 42598936 (CID 42598936) is not available.
What is the SMILES notation for CID 42598936?
The canonical SMILES for CID 42598936 is Cc1ccc([C@@H]2CN(C)[C@@]3(C(=O)c4cccc5cccc3c45)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1.
What is the InChIKey of CID 42598936?
The InChIKey is IXOLNTUAIKCPRR-BIWWMPFASA-N. The full InChI is InChI=1S/C34H28N2O2/c1-20-13-15-21(16-14-20)27-19-36(2)34(26-11-6-8-22-7-5-10-25(29(22)26)31(34)37)33(27)18-17-24-23-9-3-4-12-28(23)35-30(24)32(33)38/h3-16,27,35H,17-19H2,1-2H3/t27-,33+,34-/m0/s1.
What are the key properties of CID 42598936?
CID 42598936 has a molecular weight of 496.61 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42598936 is sourced from PubChem (CID 42598936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).