(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide

C23H27N4OP — CID 11864773

IUPAC(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
SMILESCN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)N2CCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H27N4OP/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/h4-8,11-14,17H,9-10,15-16H2,1-3H3/b22-21+/t29-/m1/s1
InChIKeyZAICYCXECGCHEE-DUCWWQGGSA-N
MW406.47 g/mol
LogP5.42
Rot. Bonds2

About (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide

(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide (PubChem CID 11864773) has the molecular formula C23H27N4OP and a molecular weight of 406.47 g/mol. Its IUPAC name is (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide.

Molecular Properties

Compound Name(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
PubChem CID11864773
Molecular FormulaC23H27N4OP
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
SMILESCN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)N2CCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H27N4OP/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/h4-8,11-14,17H,9-10,15-16H2,1-3H3/b22-21+/t29-/m1/s1
InChIKeyZAICYCXECGCHEE-DUCWWQGGSA-N
XLogP5.42
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphole 3-oxide
CID 2317389
(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11913566
4-[(3S,4E)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
CID 11865122
(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
N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 3526838
(4S,5E)-3-methyl-1-phenyl-4-pyrrolidin-1-yl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine 4-oxide
CID 40592030
N-(4-nitrophenyl)-3-oxo-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 5051120
(4E)-N-(4-methylphenyl)-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 2317394
4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
CID 6163027
(4Z)-2-methyl-3-oxo-N-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 2317458
3-methyl-1-phenyl-4-piperidin-1-yl-4-sulfanylidene-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinine
CID 2317595
4-[2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-yl]morpholine
CID 3298463

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?
The IUPAC name of (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide (CID 11864773) is (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide.
What is the SMILES notation for (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?
The canonical SMILES for (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide is CN1/C(=C2\C=NN(c3ccccc3)[P@]2(=O)N2CCCC2)C(C)(C)c2ccccc21.
What is the InChIKey of (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?
The InChIKey is ZAICYCXECGCHEE-DUCWWQGGSA-N. The full InChI is InChI=1S/C23H27N4OP/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/h4-8,11-14,17H,9-10,15-16H2,1-3H3/b22-21+/t29-/m1/s1.
What are the key properties of (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide?
(3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide has a molecular weight of 406.47 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-2-phenyl-3-pyrrolidin-1-yl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide is sourced from PubChem (CID 11864773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).