2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol

C20H22ClN3O — CID 59368152

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
SMILESCN1CCc2c(n(CC(O)c3ccncc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C20H22ClN3O/c1-23-10-6-16-17-12-15(21)2-3-18(17)24(19(16)7-11-23)13-20(25)14-4-8-22-9-5-14/h2-5,8-9,12,20,25H,6-7,10-11,13H2,1H3
InChIKeyJZPAJEWCLMFWOL-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.45
Rot. Bonds3

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

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol (PubChem CID 59368152) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
PubChem CID59368152
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
SMILESCN1CCc2c(n(CC(O)c3ccncc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C20H22ClN3O/c1-23-10-6-16-17-12-15(21)2-3-18(17)24(19(16)7-11-23)13-20(25)14-4-8-22-9-5-14/h2-5,8-9,12,20,25H,6-7,10-11,13H2,1H3
InChIKeyJZPAJEWCLMFWOL-UHFFFAOYSA-N
XLogP3.45
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.45
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-pyridin-4-ylethanol?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol (CID 59368152) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol is CN1CCc2c(n(CC(O)c3ccncc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol?
The InChIKey is JZPAJEWCLMFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-23-10-6-16-17-12-15(21)2-3-18(17)24(19(16)7-11-23)13-20(25)14-4-8-22-9-5-14/h2-5,8-9,12,20,25H,6-7,10-11,13H2,1H3.
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol has a molecular weight of 355.87 g/mol, XLogP of 3.45, 3 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-pyridin-4-ylethanol is sourced from PubChem (CID 59368152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).