8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C12H13FN2 — CID 22396704

IUPAC8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESFc1ccc2c3c([nH]c2c1)CCNCC3
InChIInChI=1S/C12H13FN2/c13-8-1-2-9-10-3-5-14-6-4-11(10)15-12(9)7-8/h1-2,7,14-15H,3-6H2
InChIKeyAUYHUHPBCPKFDR-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.00
Rot. Bonds

About 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 22396704) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID22396704
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESFc1ccc2c3c([nH]c2c1)CCNCC3
InChIInChI=1S/C12H13FN2/c13-8-1-2-9-10-3-5-14-6-4-11(10)15-12(9)7-8/h1-2,7,14-15H,3-6H2
InChIKeyAUYHUHPBCPKFDR-UHFFFAOYSA-N
XLogP2.00
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 22396704) is 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is Fc1ccc2c3c([nH]c2c1)CCNCC3.
What is the InChIKey of 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is AUYHUHPBCPKFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-8-1-2-9-10-3-5-14-6-4-11(10)15-12(9)7-8/h1-2,7,14-15H,3-6H2.
What are the key properties of 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 204.25 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 22396704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).