2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol

C26H27N3O — CID 50943981

IUPAC2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(c2ccccc2)c2ccncc2)CCN(C)C1
InChIInChI=1S/C26H27N3O/c1-19-8-9-24-22(16-19)23-17-28(2)15-12-25(23)29(24)18-26(30,20-6-4-3-5-7-20)21-10-13-27-14-11-21/h3-11,13-14,16,30H,12,15,17-18H2,1-2H3
InChIKeyHEWRNYREUNAAIV-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.27
Rot. Bonds4

About 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol (PubChem CID 50943981) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
PubChem CID50943981
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(c2ccccc2)c2ccncc2)CCN(C)C1
InChIInChI=1S/C26H27N3O/c1-19-8-9-24-22(16-19)23-17-28(2)15-12-25(23)29(24)18-26(30,20-6-4-3-5-7-20)21-10-13-27-14-11-21/h3-11,13-14,16,30H,12,15,17-18H2,1-2H3
InChIKeyHEWRNYREUNAAIV-UHFFFAOYSA-N
XLogP4.27
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.27
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-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol?
The IUPAC name of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol (CID 50943981) is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol?
The canonical SMILES for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol is Cc1ccc2c(c1)c1c(n2CC(O)(c2ccccc2)c2ccncc2)CCN(C)C1.
What is the InChIKey of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol?
The InChIKey is HEWRNYREUNAAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-19-8-9-24-22(16-19)23-17-28(2)15-12-25(23)29(24)18-26(30,20-6-4-3-5-7-20)21-10-13-27-14-11-21/h3-11,13-14,16,30H,12,15,17-18H2,1-2H3.
What are the key properties of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol?
2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol has a molecular weight of 397.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol is sourced from PubChem (CID 50943981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).