bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride

C30H25Cl5F6N4P2 — CID 158247952

IUPACbis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride
SMILESCP.CP.Cl.FC(F)(F)c1cc2cc(-c3ccncc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(-c3ccncc3Cl)c(Cl)cc2[nH]1
InChIInChI=1S/2C14H7Cl2F3N2.2CH5P.ClH/c2*15-10-5-12-7(4-13(21-12)14(17,18)19)3-9(10)8-1-2-20-6-11(8)16;2*1-2;/h2*1-6,21H;2*2H2,1H3;1H
InChIKeyKSTQKQCPRRVMCI-UHFFFAOYSA-N
MW794.76 g/mol
LogP12.52
Rot. Bonds2

About bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride

bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride (PubChem CID 158247952) has the molecular formula C30H25Cl5F6N4P2 and a molecular weight of 794.76 g/mol. Its IUPAC name is bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride.

Molecular Properties

Compound Namebis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride
PubChem CID158247952
Molecular FormulaC30H25Cl5F6N4P2
Molecular Weight794.76 g/mol
Exact Mass791.99
IUPAC Namebis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride
SMILESCP.CP.Cl.FC(F)(F)c1cc2cc(-c3ccncc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(-c3ccncc3Cl)c(Cl)cc2[nH]1
InChIInChI=1S/2C14H7Cl2F3N2.2CH5P.ClH/c2*15-10-5-12-7(4-13(21-12)14(17,18)19)3-9(10)8-1-2-20-6-11(8)16;2*1-2;/h2*1-6,21H;2*2H2,1H3;1H
InChIKeyKSTQKQCPRRVMCI-UHFFFAOYSA-N
XLogP12.52
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.76
LogP ≤ 512.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-1,2,3,4-tetrahydroquinoline
CID 11617028
5-chloro-6-(5-fluoro-1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 11631784
5-chloro-6-(4-fluoro-1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 11494167
5-chloro-6-(1H-indol-3-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 11551816
5-chloro-6-(4,5-difluoro-1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 11566981
5-chloro-6-(4-chloro-1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 11682250
4-chloro-3-[(4-chloro-1H-indol-3-yl)methyl]-1H-indole
CID 137632827
6-chloro-3-[(6-chloro-5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 137658184
6-chloro-3-[(6-chloro-1H-indol-3-yl)methyl]-1H-indole
CID 102219035
US10660877, Example 21
CID 134329670
US10660877, Example 494
CID 134329795
US10660877, Example 18
CID 134330056

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride?
The IUPAC name of bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride (CID 158247952) is bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride.
What is the SMILES notation for bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride?
The canonical SMILES for bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride is CP.CP.Cl.FC(F)(F)c1cc2cc(-c3ccncc3Cl)c(Cl)cc2[nH]1.FC(F)(F)c1cc2cc(-c3ccncc3Cl)c(Cl)cc2[nH]1.
What is the InChIKey of bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride?
The InChIKey is KSTQKQCPRRVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H7Cl2F3N2.2CH5P.ClH/c2*15-10-5-12-7(4-13(21-12)14(17,18)19)3-9(10)8-1-2-20-6-11(8)16;2*1-2;/h2*1-6,21H;2*2H2,1H3;1H.
What are the key properties of bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride?
bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride has a molecular weight of 794.76 g/mol, XLogP of 12.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-5-(3-chloro-4-pyridinyl)-2-(trifluoromethyl)-1H-indole);methylphosphane;hydrochloride is sourced from PubChem (CID 158247952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).