2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate

C11H8Cl5NO3 — CID 159058677

IUPAC2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate
SMILESO=C(Cl)N1CCc2ccccc21.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C9H8ClNO.C2Cl4O2/c10-9(12)11-6-5-7-3-1-2-4-8(7)11;3-1(7)8-2(4,5)6/h1-4H,5-6H2;
InChIKeyJYEKUQHJRKGKCF-UHFFFAOYSA-N
MW379.45 g/mol
LogP5.10
Rot. Bonds

About 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate

2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate (PubChem CID 159058677) has the molecular formula C11H8Cl5NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate.

Molecular Properties

Compound Name2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate
PubChem CID159058677
Molecular FormulaC11H8Cl5NO3
Molecular Weight379.45 g/mol
Exact Mass376.89
IUPAC Name2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate
SMILESO=C(Cl)N1CCc2ccccc21.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C9H8ClNO.C2Cl4O2/c10-9(12)11-6-5-7-3-1-2-4-8(7)11;3-1(7)8-2(4,5)6/h1-4H,5-6H2;
InChIKeyJYEKUQHJRKGKCF-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

bromo 2,3-dihydroindole-1-carboxylate
CID 140683815
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
3-chloro-1-(2,3-dihydroindol-1-yl)-2,2-dimethylpropan-1-one
CID 63679943
6-chloro-2,3-dihydroindole-1-carbonyl chloride
CID 139548954
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
S-ethyl 2,3-dihydroindole-1-carbothioate
CID 46914254
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
2,3-dihydroindol-1-yl-(2-pyrrolidin-1-ylphenyl)methanone
CID 168513032
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate?
The IUPAC name of 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate (CID 159058677) is 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate.
What is the SMILES notation for 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate?
The canonical SMILES for 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate is O=C(Cl)N1CCc2ccccc21.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate?
The InChIKey is JYEKUQHJRKGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO.C2Cl4O2/c10-9(12)11-6-5-7-3-1-2-4-8(7)11;3-1(7)8-2(4,5)6/h1-4H,5-6H2;.
What are the key properties of 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate?
2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate has a molecular weight of 379.45 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindole-1-carbonyl chloride;trichloromethyl carbonochloridate is sourced from PubChem (CID 159058677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).