6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C23H25FN2O — CID 68561415

IUPAC6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc(C=Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)c(F)c1
InChIInChI=1S/C23H25FN2O/c1-16-4-7-22-20(14-16)19-9-11-25(2)12-10-23(19)26(22)13-8-17-5-6-18(27-3)15-21(17)24/h4-8,13-15H,9-12H2,1-3H3
InChIKeyBMVJLGDHGGHJSI-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.76
Rot. Bonds3

About 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 68561415) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID68561415
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc(C=Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)c(F)c1
InChIInChI=1S/C23H25FN2O/c1-16-4-7-22-20(14-16)19-9-11-25(2)12-10-23(19)26(22)13-8-17-5-6-18(27-3)15-21(17)24/h4-8,13-15H,9-12H2,1-3H3
InChIKeyBMVJLGDHGGHJSI-UHFFFAOYSA-N
XLogP4.76
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 68561415) is 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is COc1ccc(C=Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)c(F)c1.
What is the InChIKey of 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is BMVJLGDHGGHJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-16-4-7-22-20(14-16)19-9-11-25(2)12-10-23(19)26(22)13-8-17-5-6-18(27-3)15-21(17)24/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 364.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluoro-4-methoxyphenyl)ethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 68561415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).