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

C23H24F2N2 — CID 59368443

IUPAC6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccc(F)c(F)c1
InChIInChI=1S/C23H24F2N2/c1-15-4-7-22-19(12-15)18-8-10-26(3)11-9-23(18)27(22)14-16(2)17-5-6-20(24)21(25)13-17/h4-7,12-14H,8-11H2,1-3H3/b16-14+
InChIKeyFVIGWEOZCSOGGU-JQIJEIRASA-N
MW366.46 g/mol
LogP5.28
Rot. Bonds2

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

6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368443) has the molecular formula C23H24F2N2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368443
Molecular FormulaC23H24F2N2
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccc(F)c(F)c1
InChIInChI=1S/C23H24F2N2/c1-15-4-7-22-19(12-15)18-8-10-26(3)11-9-23(18)27(22)14-16(2)17-5-6-20(24)21(25)13-17/h4-7,12-14H,8-11H2,1-3H3/b16-14+
InChIKeyFVIGWEOZCSOGGU-JQIJEIRASA-N
XLogP5.28
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368443) is 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccc(F)c(F)c1.
What is the InChIKey of 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is FVIGWEOZCSOGGU-JQIJEIRASA-N. The full InChI is InChI=1S/C23H24F2N2/c1-15-4-7-22-19(12-15)18-8-10-26(3)11-9-23(18)27(22)14-16(2)17-5-6-20(24)21(25)13-17/h4-7,12-14H,8-11H2,1-3H3/b16-14+.
What are the key properties of 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 366.46 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).