ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate

C11H9ClF2N2O2 — CID 162678946

IUPACethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate
SMILESCCOC(=O)NC1(Cl)C=Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-10(17)16-11(12)5-15-9-7(11)3-6(13)4-8(9)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyRTDOOONPVYUHST-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.82
Rot. Bonds2

About ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate

ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate (PubChem CID 162678946) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate
PubChem CID162678946
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate
SMILESCCOC(=O)NC1(Cl)C=Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-10(17)16-11(12)5-15-9-7(11)3-6(13)4-8(9)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyRTDOOONPVYUHST-UHFFFAOYSA-N
XLogP2.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,2-trifluoro-1-(3H-indol-3-yl)-1-(trifluoromethyl)ethylcarbamate
CID 56689965
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(3S)-3H-indol-3-yl]propan-2-yl]carbamate
CID 92280317
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(3R)-3H-indol-3-yl]propan-2-yl]carbamate
CID 99640093
ethyl N-(3-aminoindol-3-yl)carbamate
CID 141283881

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate?
The IUPAC name of ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate (CID 162678946) is ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate.
What is the SMILES notation for ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate?
The canonical SMILES for ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate is CCOC(=O)NC1(Cl)C=Nc2c(F)cc(F)cc21.
What is the InChIKey of ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate?
The InChIKey is RTDOOONPVYUHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-10(17)16-11(12)5-15-9-7(11)3-6(13)4-8(9)14/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate?
ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate has a molecular weight of 274.65 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-chloro-5,7-difluoroindol-3-yl)carbamate is sourced from PubChem (CID 162678946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).