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

C24H27FN2O — CID 68560130

IUPAC6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc(C(C)=Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)cc1F
InChIInChI=1S/C24H27FN2O/c1-16-5-7-22-20(13-16)19-9-11-26(3)12-10-23(19)27(22)15-17(2)18-6-8-24(28-4)21(25)14-18/h5-8,13-15H,9-12H2,1-4H3
InChIKeyJVMSSTKZSLIBFD-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.15
Rot. Bonds3

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

6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 68560130) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID68560130
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc(C(C)=Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)cc1F
InChIInChI=1S/C24H27FN2O/c1-16-5-7-22-20(13-16)19-9-11-26(3)12-10-23(19)27(22)15-17(2)18-6-8-24(28-4)21(25)14-18/h5-8,13-15H,9-12H2,1-4H3
InChIKeyJVMSSTKZSLIBFD-UHFFFAOYSA-N
XLogP5.15
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 68560130) is 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is COc1ccc(C(C)=Cn2c3c(c4cc(C)ccc42)CCN(C)CC3)cc1F.
What is the InChIKey of 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is JVMSSTKZSLIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-16-5-7-22-20(13-16)19-9-11-26(3)12-10-23(19)27(22)15-17(2)18-6-8-24(28-4)21(25)14-18/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 378.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 68560130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).