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

C22H25ClFN3O — CID 90088847

IUPAC1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccc(CF)nc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H25ClFN3O/c1-22(28,15-3-5-17(12-24)25-13-15)14-27-20-6-4-16(23)11-19(20)18-7-9-26(2)10-8-21(18)27/h3-6,11,13,28H,7-10,12,14H2,1-2H3
InChIKeyFNCAUNNVOJLVKU-UHFFFAOYSA-N
MW401.91 g/mol
LogP4.10
Rot. Bonds4

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

1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol (PubChem CID 90088847) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol
PubChem CID90088847
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccc(CF)nc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H25ClFN3O/c1-22(28,15-3-5-17(12-24)25-13-15)14-27-20-6-4-16(23)11-19(20)18-7-9-26(2)10-8-21(18)27/h3-6,11,13,28H,7-10,12,14H2,1-2H3
InChIKeyFNCAUNNVOJLVKU-UHFFFAOYSA-N
XLogP4.10
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.10
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-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol?
The IUPAC name of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol (CID 90088847) is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]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-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol is CN1CCc2c(n(CC(C)(O)c3ccc(CF)nc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol?
The InChIKey is FNCAUNNVOJLVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-22(28,15-3-5-17(12-24)25-13-15)14-27-20-6-4-16(23)11-19(20)18-7-9-26(2)10-8-21(18)27/h3-6,11,13,28H,7-10,12,14H2,1-2H3.
What are the key properties of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol?
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol has a molecular weight of 401.91 g/mol, XLogP of 4.10, 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-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 90088847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).