9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole

C20H22FN3 — CID 58147083

IUPAC9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCN1CCCc2c(c3cc(F)ccc3n2CCc2ccncc2)C1
InChIInChI=1S/C20H22FN3/c1-23-11-2-3-19-18(14-23)17-13-16(21)4-5-20(17)24(19)12-8-15-6-9-22-10-7-15/h4-7,9-10,13H,2-3,8,11-12,14H2,1H3
InChIKeyBRCDJKUZINGFBP-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.80
Rot. Bonds3

About 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole

9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole (PubChem CID 58147083) has the molecular formula C20H22FN3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
PubChem CID58147083
Molecular FormulaC20H22FN3
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCN1CCCc2c(c3cc(F)ccc3n2CCc2ccncc2)C1
InChIInChI=1S/C20H22FN3/c1-23-11-2-3-19-18(14-23)17-13-16(21)4-5-20(17)24(19)12-8-15-6-9-22-10-7-15/h4-7,9-10,13H,2-3,8,11-12,14H2,1H3
InChIKeyBRCDJKUZINGFBP-UHFFFAOYSA-N
XLogP3.80
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The IUPAC name of 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole (CID 58147083) is 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole.
What is the SMILES notation for 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The canonical SMILES for 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole is CN1CCCc2c(c3cc(F)ccc3n2CCc2ccncc2)C1.
What is the InChIKey of 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The InChIKey is BRCDJKUZINGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3/c1-23-11-2-3-19-18(14-23)17-13-16(21)4-5-20(17)24(19)12-8-15-6-9-22-10-7-15/h4-7,9-10,13H,2-3,8,11-12,14H2,1H3.
What are the key properties of 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole has a molecular weight of 323.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole is sourced from PubChem (CID 58147083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).