2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole

C14H17FN2 — CID 71425514

IUPAC2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
SMILESCCN1CCCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C14H17FN2/c1-2-17-7-3-4-11-12-8-10(15)5-6-13(12)16-14(11)9-17/h5-6,8,16H,2-4,7,9H2,1H3
InChIKeyXQRXNLBIPDNMCB-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.08
Rot. Bonds1

About 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole

2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole (PubChem CID 71425514) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole.

Molecular Properties

Compound Name2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
PubChem CID71425514
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
SMILESCCN1CCCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C14H17FN2/c1-2-17-7-3-4-11-12-8-10(15)5-6-13(12)16-14(11)9-17/h5-6,8,16H,2-4,7,9H2,1H3
InChIKeyXQRXNLBIPDNMCB-UHFFFAOYSA-N
XLogP3.08
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 144821043
1-ethyl-3-[(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]piperidin-3-ol
CID 56730042
3-ethyl-10-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole
CID 164872566
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
6-fluoro-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 113090116
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987678
8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 124781824
(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one
CID 154872118
3-ethyl-9-(trifluoromethyl)-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole
CID 164872702
8-fluoro-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821098

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?
The IUPAC name of 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole (CID 71425514) is 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole.
What is the SMILES notation for 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?
The canonical SMILES for 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole is CCN1CCCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?
The InChIKey is XQRXNLBIPDNMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-2-17-7-3-4-11-12-8-10(15)5-6-13(12)16-14(11)9-17/h5-6,8,16H,2-4,7,9H2,1H3.
What are the key properties of 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?
2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole has a molecular weight of 232.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole is sourced from PubChem (CID 71425514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).