2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate

C17H20BrNO3 — CID 166189743

IUPAC2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate
SMILESO=C(OCCOC1CCCCC1)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C17H20BrNO3/c18-15-13-8-4-5-9-14(13)19-16(15)17(20)22-11-10-21-12-6-2-1-3-7-12/h4-5,8-9,12,19H,1-3,6-7,10-11H2
InChIKeyBMCZLPCKOAZHMB-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.44
Rot. Bonds5

About 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate

2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate (PubChem CID 166189743) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate
PubChem CID166189743
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate
SMILESO=C(OCCOC1CCCCC1)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C17H20BrNO3/c18-15-13-8-4-5-9-14(13)19-16(15)17(20)22-11-10-21-12-6-2-1-3-7-12/h4-5,8-9,12,19H,1-3,6-7,10-11H2
InChIKeyBMCZLPCKOAZHMB-UHFFFAOYSA-N
XLogP4.44
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate (CID 166189743) is 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate is O=C(OCCOC1CCCCC1)c1[nH]c2ccccc2c1Br.
What is the InChIKey of 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate?
The InChIKey is BMCZLPCKOAZHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c18-15-13-8-4-5-9-14(13)19-16(15)17(20)22-11-10-21-12-6-2-1-3-7-12/h4-5,8-9,12,19H,1-3,6-7,10-11H2.
What are the key properties of 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate?
2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxyethyl 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 166189743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).