(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C24H31BrN5P — CID 39923499

IUPAC(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@]1(=Nc2ccccc2Br)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C24H31BrN5P/c1-7-30(8-2)31(27-20-15-11-10-14-19(20)25)22(17-26-29(31)6)23-24(3,4)18-13-9-12-16-21(18)28(23)5/h9-17H,7-8H2,1-6H3/b23-22-/t31-/m0/s1
InChIKeyYMCXXXLAGBGBLA-CXZHOCLDSA-N
MW500.43 g/mol
LogP7.02
Rot. Bonds4

About (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 39923499) has the molecular formula C24H31BrN5P and a molecular weight of 500.43 g/mol. Its IUPAC name is (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

Compound Name(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
PubChem CID39923499
Molecular FormulaC24H31BrN5P
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@]1(=Nc2ccccc2Br)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C24H31BrN5P/c1-7-30(8-2)31(27-20-15-11-10-14-19(20)25)22(17-26-29(31)6)23-24(3,4)18-13-9-12-16-21(18)28(23)5/h9-17H,7-8H2,1-6H3/b23-22-/t31-/m0/s1
InChIKeyYMCXXXLAGBGBLA-CXZHOCLDSA-N
XLogP7.02
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 57.02
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

(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25333938
(3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25334027
3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 4593007
(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25318604
(3S,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25318607
(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 11913499
(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25334015
N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 3526838
N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 4113720
4-[2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-yl]morpholine
CID 3298463
(4Z)-2-methyl-3-oxo-N-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 2317458
(3S,4E)-2,3-diphenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphole 3-oxide
CID 11913566

Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The IUPAC name of (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 39923499) is (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.
What is the SMILES notation for (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The canonical SMILES for (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)[P@]1(=Nc2ccccc2Br)/C(=C2\N(C)c3ccccc3C2(C)C)C=NN1C.
What is the InChIKey of (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The InChIKey is YMCXXXLAGBGBLA-CXZHOCLDSA-N. The full InChI is InChI=1S/C24H31BrN5P/c1-7-30(8-2)31(27-20-15-11-10-14-19(20)25)22(17-26-29(31)6)23-24(3,4)18-13-9-12-16-21(18)28(23)5/h9-17H,7-8H2,1-6H3/b23-22-/t31-/m0/s1.
What are the key properties of (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 500.43 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 39923499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).