2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol

C22H24ClFN2O2 — CID 59368278

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)c(F)c1
InChIInChI=1S/C22H24ClFN2O2/c1-25-9-7-16-18-11-14(23)3-6-20(18)26(21(16)8-10-25)13-22(27)17-5-4-15(28-2)12-19(17)24/h3-6,11-12,22,27H,7-10,13H2,1-2H3
InChIKeyHRCGMOCKIZNZGK-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.21
Rot. Bonds4

About 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol (PubChem CID 59368278) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol
PubChem CID59368278
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)c(F)c1
InChIInChI=1S/C22H24ClFN2O2/c1-25-9-7-16-18-11-14(23)3-6-20(18)26(21(16)8-10-25)13-22(27)17-5-4-15(28-2)12-19(17)24/h3-6,11-12,22,27H,7-10,13H2,1-2H3
InChIKeyHRCGMOCKIZNZGK-UHFFFAOYSA-N
XLogP4.21
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol (CID 59368278) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol.
What is the SMILES notation for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol is COc1ccc(C(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)c(F)c1.
What is the InChIKey of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol?
The InChIKey is HRCGMOCKIZNZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-25-9-7-16-18-11-14(23)3-6-20(18)26(21(16)8-10-25)13-22(27)17-5-4-15(28-2)12-19(17)24/h3-6,11-12,22,27H,7-10,13H2,1-2H3.
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol has a molecular weight of 402.90 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(2-fluoro-4-methoxyphenyl)ethanol is sourced from PubChem (CID 59368278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).