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

C20H22ClN3O — CID 59368236

IUPAC2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol
SMILESCN1CCc2c(n(CC(O)c3cccnc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C20H22ClN3O/c1-23-9-6-16-17-11-15(21)4-5-18(17)24(19(16)7-10-23)13-20(25)14-3-2-8-22-12-14/h2-5,8,11-12,20,25H,6-7,9-10,13H2,1H3
InChIKeyBFRIBCOSLMFQFP-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-3-ylethanol

2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol (PubChem CID 59368236) 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-3-ylethanol.

Molecular Properties

Compound Name2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol
PubChem CID59368236
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-3-ylethanol
SMILESCN1CCc2c(n(CC(O)c3cccnc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C20H22ClN3O/c1-23-9-6-16-17-11-15(21)4-5-18(17)24(19(16)7-10-23)13-20(25)14-3-2-8-22-12-14/h2-5,8,11-12,20,25H,6-7,9-10,13H2,1H3
InChIKeyBFRIBCOSLMFQFP-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-3-ylethanol?
The IUPAC name of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol (CID 59368236) is 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-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-3-ylethanol?
The canonical SMILES for 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol is CN1CCc2c(n(CC(O)c3cccnc3)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-3-ylethanol?
The InChIKey is BFRIBCOSLMFQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-23-9-6-16-17-11-15(21)4-5-18(17)24(19(16)7-10-23)13-20(25)14-3-2-8-22-12-14/h2-5,8,11-12,20,25H,6-7,9-10,13H2,1H3.
What are the key properties of 2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-ylethanol?
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-3-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-3-ylethanol is sourced from PubChem (CID 59368236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).