1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol

C22H26ClN3O — CID 53371726

IUPAC1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c(n(C)c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)CC1
InChIInChI=1S/C22H26ClN3O/c1-22(27,16-5-4-8-24-14-16)13-15-11-17(23)12-19-18-6-9-25(2)10-7-20(18)26(3)21(15)19/h4-5,8,11-12,14,27H,6-7,9-10,13H2,1-3H3
InChIKeyWFVWGWPTZVECEE-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.71
Rot. Bonds3

About 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol

1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol (PubChem CID 53371726) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
PubChem CID53371726
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c(n(C)c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)CC1
InChIInChI=1S/C22H26ClN3O/c1-22(27,16-5-4-8-24-14-16)13-15-11-17(23)12-19-18-6-9-25(2)10-7-20(18)26(3)21(15)19/h4-5,8,11-12,14,27H,6-7,9-10,13H2,1-3H3
InChIKeyWFVWGWPTZVECEE-UHFFFAOYSA-N
XLogP3.71
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol (CID 53371726) is 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol is CN1CCc2c(n(C)c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)CC1.
What is the InChIKey of 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
The InChIKey is WFVWGWPTZVECEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-22(27,16-5-4-8-24-14-16)13-15-11-17(23)12-19-18-6-9-25(2)10-7-20(18)26(3)21(15)19/h4-5,8,11-12,14,27H,6-7,9-10,13H2,1-3H3.
What are the key properties of 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol?
1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol has a molecular weight of 383.92 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-7-yl)-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 53371726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).