[dichloro(phenyl)methyl] indole-1-carboxylate

C16H11Cl2NO2 — CID 173362473

IUPAC[dichloro(phenyl)methyl] indole-1-carboxylate
SMILESO=C(OC(Cl)(Cl)c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C16H11Cl2NO2/c17-16(18,13-7-2-1-3-8-13)21-15(20)19-11-10-12-6-4-5-9-14(12)19/h1-11H
InChIKeyQMVILELHBBNVRX-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.91
Rot. Bonds2

About [dichloro(phenyl)methyl] indole-1-carboxylate

[dichloro(phenyl)methyl] indole-1-carboxylate (PubChem CID 173362473) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is [dichloro(phenyl)methyl] indole-1-carboxylate.

Molecular Properties

Compound Name[dichloro(phenyl)methyl] indole-1-carboxylate
PubChem CID173362473
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name[dichloro(phenyl)methyl] indole-1-carboxylate
SMILESO=C(OC(Cl)(Cl)c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C16H11Cl2NO2/c17-16(18,13-7-2-1-3-8-13)21-15(20)19-11-10-12-6-4-5-9-14(12)19/h1-11H
InChIKeyQMVILELHBBNVRX-UHFFFAOYSA-N
XLogP4.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dichloro(phenyl)methyl] indole-1-carboxylate?
The IUPAC name of [dichloro(phenyl)methyl] indole-1-carboxylate (CID 173362473) is [dichloro(phenyl)methyl] indole-1-carboxylate.
What is the SMILES notation for [dichloro(phenyl)methyl] indole-1-carboxylate?
The canonical SMILES for [dichloro(phenyl)methyl] indole-1-carboxylate is O=C(OC(Cl)(Cl)c1ccccc1)n1ccc2ccccc21.
What is the InChIKey of [dichloro(phenyl)methyl] indole-1-carboxylate?
The InChIKey is QMVILELHBBNVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-16(18,13-7-2-1-3-8-13)21-15(20)19-11-10-12-6-4-5-9-14(12)19/h1-11H.
What are the key properties of [dichloro(phenyl)methyl] indole-1-carboxylate?
[dichloro(phenyl)methyl] indole-1-carboxylate has a molecular weight of 320.18 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dichloro(phenyl)methyl] indole-1-carboxylate is sourced from PubChem (CID 173362473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).