1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol

C20H22ClN3O — CID 53371590

IUPAC1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c([nH]c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)C1
InChIInChI=1S/C20H22ClN3O/c1-20(25,14-4-3-6-22-11-14)10-13-8-15(21)9-17-16-5-7-24(2)12-18(16)23-19(13)17/h3-4,6,8-9,11,23,25H,5,7,10,12H2,1-2H3
InChIKeyLMHDUJJPXMZHJO-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.65
Rot. Bonds3

About 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol

1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol (PubChem CID 53371590) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
PubChem CID53371590
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
SMILESCN1CCc2c([nH]c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)C1
InChIInChI=1S/C20H22ClN3O/c1-20(25,14-4-3-6-22-11-14)10-13-8-15(21)9-17-16-5-7-24(2)12-18(16)23-19(13)17/h3-4,6,8-9,11,23,25H,5,7,10,12H2,1-2H3
InChIKeyLMHDUJJPXMZHJO-UHFFFAOYSA-N
XLogP3.65
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol (CID 53371590) is 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol is CN1CCc2c([nH]c3c(CC(C)(O)c4cccnc4)cc(Cl)cc23)C1.
What is the InChIKey of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
The InChIKey is LMHDUJJPXMZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-20(25,14-4-3-6-22-11-14)10-13-8-15(21)9-17-16-5-7-24(2)12-18(16)23-19(13)17/h3-4,6,8-9,11,23,25H,5,7,10,12H2,1-2H3.
What are the key properties of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol?
1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol has a molecular weight of 355.87 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 53371590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).