8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C13H14ClFN2 — CID 168762160

IUPAC8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCN1CCc2[nH]c3cc(Cl)c(F)cc3c2CC1
InChIInChI=1S/C13H14ClFN2/c1-17-4-2-8-9-6-11(15)10(14)7-13(9)16-12(8)3-5-17/h6-7,16H,2-5H2,1H3
InChIKeyUCYKJHKOQKOYMN-UHFFFAOYSA-N
MW252.72 g/mol
LogP2.99
Rot. Bonds

About 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 168762160) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID168762160
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCN1CCc2[nH]c3cc(Cl)c(F)cc3c2CC1
InChIInChI=1S/C13H14ClFN2/c1-17-4-2-8-9-6-11(15)10(14)7-13(9)16-12(8)3-5-17/h6-7,16H,2-5H2,1H3
InChIKeyUCYKJHKOQKOYMN-UHFFFAOYSA-N
XLogP2.99
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 168762160) is 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is CN1CCc2[nH]c3cc(Cl)c(F)cc3c2CC1.
What is the InChIKey of 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is UCYKJHKOQKOYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-17-4-2-8-9-6-11(15)10(14)7-13(9)16-12(8)3-5-17/h6-7,16H,2-5H2,1H3.
What are the key properties of 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 252.72 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 168762160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).