1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride

C18H12Cl2N2O — CID 86596397

IUPAC1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cn(-c2nccc3ccccc23)c2ccccc12
InChIInChI=1S/C18H11ClN2O.ClH/c19-17(22)15-11-21(16-8-4-3-7-14(15)16)18-13-6-2-1-5-12(13)9-10-20-18;/h1-11H;1H
InChIKeyOMRAPLLAELIJLX-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.98
Rot. Bonds2

About 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride

1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride (PubChem CID 86596397) has the molecular formula C18H12Cl2N2O and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride
PubChem CID86596397
Molecular FormulaC18H12Cl2N2O
Molecular Weight343.21 g/mol
Exact Mass342.03
IUPAC Name1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1cn(-c2nccc3ccccc23)c2ccccc12
InChIInChI=1S/C18H11ClN2O.ClH/c19-17(22)15-11-21(16-8-4-3-7-14(15)16)18-13-6-2-1-5-12(13)9-10-20-18;/h1-11H;1H
InChIKeyOMRAPLLAELIJLX-UHFFFAOYSA-N
XLogP4.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride
CID 22024949
1-[8-(trifluoromethyl)quinolin-4-yl]indole-3-carbonyl chloride
CID 86594801
1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carbonyl chloride;hydrochloride
CID 86594796
1-pyrimidin-2-ylindole-3-carboxylic acid
CID 68741533
1-pyrazin-2-ylindole-3-carboxylic acid
CID 90031352
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
1-[1-(4-methyl-2-pyridinyl)indol-3-yl]ethanone
CID 58206222
1-(1,2-thiazol-5-yl)indole-3-carboxamide
CID 140692971
isoquinoline-1-carboxamide;hydrochloride
CID 57458906
3-isoquinolin-1-yl-1H-imidazole-2-thione
CID 10728009
1-[1-(1,3-thiazol-2-yl)indol-3-yl]ethanone
CID 118447244
methyl 1-quinolin-6-ylindole-3-carboxylate
CID 68969653

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride?
The IUPAC name of 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride (CID 86596397) is 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride.
What is the SMILES notation for 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride?
The canonical SMILES for 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride is Cl.O=C(Cl)c1cn(-c2nccc3ccccc23)c2ccccc12.
What is the InChIKey of 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride?
The InChIKey is OMRAPLLAELIJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O.ClH/c19-17(22)15-11-21(16-8-4-3-7-14(15)16)18-13-6-2-1-5-12(13)9-10-20-18;/h1-11H;1H.
What are the key properties of 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride?
1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride has a molecular weight of 343.21 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-ylindole-3-carbonyl chloride;hydrochloride is sourced from PubChem (CID 86596397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).