1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione

C27H21NO3 — CID 139081975

IUPAC—
SMILESCN1C[C@H](c2ccccc2)[C@]2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H21NO3/c1-28-16-22(17-9-3-2-4-10-17)26(15-18-11-5-6-12-19(18)23(26)29)27(28)24(30)20-13-7-8-14-21(20)25(27)31/h2-14,22H,15-16H2,1H3/t22-,26+/m1/s1
InChIKeyGTKCKHNVQYQHTP-GJZUVCINSA-N
MW407.47 g/mol
LogP3.96
Rot. Bonds1

About 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione

1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione (PubChem CID 139081975) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol.

Molecular Properties

Compound Name1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione
PubChem CID139081975
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name—
SMILESCN1C[C@H](c2ccccc2)[C@]2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H21NO3/c1-28-16-22(17-9-3-2-4-10-17)26(15-18-11-5-6-12-19(18)23(26)29)27(28)24(30)20-13-7-8-14-21(20)25(27)31/h2-14,22H,15-16H2,1H3/t22-,26+/m1/s1
InChIKeyGTKCKHNVQYQHTP-GJZUVCINSA-N
XLogP3.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
The IUPAC name of 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione (CID 139081975) is not available.
What is the SMILES notation for 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
The canonical SMILES for 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione is CN1C[C@H](c2ccccc2)[C@]2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
The InChIKey is GTKCKHNVQYQHTP-GJZUVCINSA-N. The full InChI is InChI=1S/C27H21NO3/c1-28-16-22(17-9-3-2-4-10-17)26(15-18-11-5-6-12-19(18)23(26)29)27(28)24(30)20-13-7-8-14-21(20)25(27)31/h2-14,22H,15-16H2,1H3/t22-,26+/m1/s1.
What are the key properties of 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione?
1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione has a molecular weight of 407.47 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-Methyl-4'-phenyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione is sourced from PubChem (CID 139081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).