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

C21H22ClFN2 — CID 68563558

IUPAC9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCN1CCc2c(n(C(F)Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H22ClFN2/c1-24-11-9-17-18-14-16(22)7-8-19(18)25(20(17)10-12-24)21(23)13-15-5-3-2-4-6-15/h2-8,14,21H,9-13H2,1H3
InChIKeyKPJYCCRHRVWGIT-UHFFFAOYSA-N
MW356.87 g/mol
LogP5.04
Rot. Bonds3

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

9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 68563558) has the molecular formula C21H22ClFN2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID68563558
Molecular FormulaC21H22ClFN2
Molecular Weight356.87 g/mol
Exact Mass356.15
IUPAC Name9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCN1CCc2c(n(C(F)Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H22ClFN2/c1-24-11-9-17-18-14-16(22)7-8-19(18)25(20(17)10-12-24)21(23)13-15-5-3-2-4-6-15/h2-8,14,21H,9-13H2,1H3
InChIKeyKPJYCCRHRVWGIT-UHFFFAOYSA-N
XLogP5.04
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 68563558) is 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is CN1CCc2c(n(C(F)Cc3ccccc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is KPJYCCRHRVWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2/c1-24-11-9-17-18-14-16(22)7-8-19(18)25(20(17)10-12-24)21(23)13-15-5-3-2-4-6-15/h2-8,14,21H,9-13H2,1H3.
What are the key properties of 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 356.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-(1-fluoro-2-phenylethyl)-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 68563558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).