propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C16H17FN2O2 — CID 91608964

IUPACpropyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCCOC(=O)C1C=NCCc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C16H17FN2O2/c1-2-7-21-16(20)13-9-18-6-5-12-11-4-3-10(17)8-14(11)19-15(12)13/h3-4,8-9,13,19H,2,5-7H2,1H3
InChIKeyHALPXTBNHHCEHC-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.97
Rot. Bonds3

About propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 91608964) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID91608964
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Namepropyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCCOC(=O)C1C=NCCc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C16H17FN2O2/c1-2-7-21-16(20)13-9-18-6-5-12-11-4-3-10(17)8-14(11)19-15(12)13/h3-4,8-9,13,19H,2,5-7H2,1H3
InChIKeyHALPXTBNHHCEHC-UHFFFAOYSA-N
XLogP2.97
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 91608964) is propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCCOC(=O)C1C=NCCc2c1[nH]c1cc(F)ccc21.
What is the InChIKey of propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is HALPXTBNHHCEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-7-21-16(20)13-9-18-6-5-12-11-4-3-10(17)8-14(11)19-15(12)13/h3-4,8-9,13,19H,2,5-7H2,1H3.
What are the key properties of propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 91608964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).