(3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide

C23H29N4OP — CID 129470800

IUPAC(3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide
SMILESCN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)N2CCCC2)C(C)(C)[C@@H]2C=CC=C[C@@H]21
InChIInChI=1S/C23H29N4OP/c1-23(2)19-13-7-8-14-20(19)25(3)22(23)21-17-24-27(18-11-5-4-6-12-18)29(21,28)26-15-9-10-16-26/h4-8,11-14,17,19-20H,9-10,15-16H2,1-3H3/b22-21+/t19-,20+,29-/m1/s1
InChIKeyOTTJHEFSKAJRIQ-MOOIFYSZSA-N
MW408.49 g/mol
LogP5.08
Rot. Bonds2

About (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide

(3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide (PubChem CID 129470800) has the molecular formula C23H29N4OP and a molecular weight of 408.49 g/mol. Its IUPAC name is (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide.

Molecular Properties

Compound Name(3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide
PubChem CID129470800
Molecular FormulaC23H29N4OP
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name(3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide
SMILESCN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)N2CCCC2)C(C)(C)[C@@H]2C=CC=C[C@@H]21
InChIInChI=1S/C23H29N4OP/c1-23(2)19-13-7-8-14-20(19)25(3)22(23)21-17-24-27(18-11-5-4-6-12-18)29(21,28)26-15-9-10-16-26/h4-8,11-14,17,19-20H,9-10,15-16H2,1-3H3/b22-21+/t19-,20+,29-/m1/s1
InChIKeyOTTJHEFSKAJRIQ-MOOIFYSZSA-N
XLogP5.08
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide 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 (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide?
The IUPAC name of (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide (CID 129470800) is (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide.
What is the SMILES notation for (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide?
The canonical SMILES for (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide is CN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)N2CCCC2)C(C)(C)[C@@H]2C=CC=C[C@@H]21.
What is the InChIKey of (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide?
The InChIKey is OTTJHEFSKAJRIQ-MOOIFYSZSA-N. The full InChI is InChI=1S/C23H29N4OP/c1-23(2)19-13-7-8-14-20(19)25(3)22(23)21-17-24-27(18-11-5-4-6-12-18)29(21,28)26-15-9-10-16-26/h4-8,11-14,17,19-20H,9-10,15-16H2,1-3H3/b22-21+/t19-,20+,29-/m1/s1.
What are the key properties of (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide?
(3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide has a molecular weight of 408.49 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-[(3aS,7aS)-1,3,3-trimethyl-3a,7a-dihydroindol-2-ylidene]-2-phenyl-3-pyrrolidin-1-yl-1,2,3λ5-diazaphosphole 3-oxide is sourced from PubChem (CID 129470800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).