1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol

C21H24ClN3O — CID 53371591

IUPAC1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c(n(C)c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)C1
InChIInChI=1S/C21H24ClN3O/c1-21(26,15-5-4-7-23-12-15)11-14-9-16(22)10-18-17-6-8-24(2)13-19(17)25(3)20(14)18/h4-5,7,9-10,12,26H,6,8,11,13H2,1-3H3
InChIKeyZLNBLGXYJWWDSX-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.66
Rot. Bonds3

About 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol

1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol (PubChem CID 53371591) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
PubChem CID53371591
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c(n(C)c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)C1
InChIInChI=1S/C21H24ClN3O/c1-21(26,15-5-4-7-23-12-15)11-14-9-16(22)10-18-17-6-8-24(2)13-19(17)25(3)20(14)18/h4-5,7,9-10,12,26H,6,8,11,13H2,1-3H3
InChIKeyZLNBLGXYJWWDSX-UHFFFAOYSA-N
XLogP3.66
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.66
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-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol (CID 53371591) is 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol is CN1CCc2c(n(C)c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)C1.
What is the InChIKey of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
The InChIKey is ZLNBLGXYJWWDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-21(26,15-5-4-7-23-12-15)11-14-9-16(22)10-18-17-6-8-24(2)13-19(17)25(3)20(14)18/h4-5,7,9-10,12,26H,6,8,11,13H2,1-3H3.
What are the key properties of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol has a molecular weight of 369.90 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 53371591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).