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

C23H26ClFN2O2 — CID 59368286

IUPAC1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1F
InChIInChI=1S/C23H26ClFN2O2/c1-23(28,15-4-7-22(29-3)19(25)12-15)14-27-20-6-5-16(24)13-18(20)17-8-10-26(2)11-9-21(17)27/h4-7,12-13,28H,8-11,14H2,1-3H3
InChIKeyRHHMGFABZBXGOH-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.38
Rot. Bonds4

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

1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol (PubChem CID 59368286) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
PubChem CID59368286
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1F
InChIInChI=1S/C23H26ClFN2O2/c1-23(28,15-4-7-22(29-3)19(25)12-15)14-27-20-6-5-16(24)13-18(20)17-8-10-26(2)11-9-21(17)27/h4-7,12-13,28H,8-11,14H2,1-3H3
InChIKeyRHHMGFABZBXGOH-UHFFFAOYSA-N
XLogP4.38
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.38
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 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol (CID 59368286) is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)ccc42)CCN(C)CC3)cc1F.
What is the InChIKey of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
The InChIKey is RHHMGFABZBXGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c1-23(28,15-4-7-22(29-3)19(25)12-15)14-27-20-6-5-16(24)13-18(20)17-8-10-26(2)11-9-21(17)27/h4-7,12-13,28H,8-11,14H2,1-3H3.
What are the key properties of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol?
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol has a molecular weight of 416.92 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-(3-fluoro-4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 59368286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).