potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole

C21H19Cl2KN2O — CID 175815987

IUPACpotassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole
SMILESCC(C)n1nc(Cl)c2cc(COc3ccc4c(c3)CC[C-]=C4Cl)ccc21.[K+]
InChIInChI=1S/C21H19Cl2N2O.K/c1-13(2)25-20-9-6-14(10-18(20)21(23)24-25)12-26-16-7-8-17-15(11-16)4-3-5-19(17)22;/h6-11,13H,3-4,12H2,1-2H3;/q-1;+1
InChIKeyUPUKPVSAPLMHEA-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.18
Rot. Bonds4

About potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole

potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole (PubChem CID 175815987) has the molecular formula C21H19Cl2KN2O and a molecular weight of 425.40 g/mol. Its IUPAC name is potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole.

Molecular Properties

Compound Namepotassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole
PubChem CID175815987
Molecular FormulaC21H19Cl2KN2O
Molecular Weight425.40 g/mol
Exact Mass424.05
IUPAC Namepotassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole
SMILESCC(C)n1nc(Cl)c2cc(COc3ccc4c(c3)CC[C-]=C4Cl)ccc21.[K+]
InChIInChI=1S/C21H19Cl2N2O.K/c1-13(2)25-20-9-6-14(10-18(20)21(23)24-25)12-26-16-7-8-17-15(11-16)4-3-5-19(17)22;/h6-11,13H,3-4,12H2,1-2H3;/q-1;+1
InChIKeyUPUKPVSAPLMHEA-UHFFFAOYSA-N
XLogP3.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole?
The IUPAC name of potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole (CID 175815987) is potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole.
What is the SMILES notation for potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole?
The canonical SMILES for potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole is CC(C)n1nc(Cl)c2cc(COc3ccc4c(c3)CC[C-]=C4Cl)ccc21.[K+].
What is the InChIKey of potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole?
The InChIKey is UPUKPVSAPLMHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N2O.K/c1-13(2)25-20-9-6-14(10-18(20)21(23)24-25)12-26-16-7-8-17-15(11-16)4-3-5-19(17)22;/h6-11,13H,3-4,12H2,1-2H3;/q-1;+1.
What are the key properties of potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole?
potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole has a molecular weight of 425.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole is sourced from PubChem (CID 175815987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).