2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol

C26H25ClN2O — CID 59455121

IUPAC2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H25ClN2O/c1-28-15-14-25-23(17-28)22-16-21(27)12-13-24(22)29(25)18-26(30,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,30H,14-15,17-18H2,1H3
InChIKeyZBKKREMPYMOSQJ-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.22
Rot. Bonds4

About 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol (PubChem CID 59455121) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol.

Molecular Properties

Compound Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
PubChem CID59455121
Molecular FormulaC26H25ClN2O
Molecular Weight416.95 g/mol
Exact Mass416.17
IUPAC Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H25ClN2O/c1-28-15-14-25-23(17-28)22-16-21(27)12-13-24(22)29(25)18-26(30,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,30H,14-15,17-18H2,1H3
InChIKeyZBKKREMPYMOSQJ-UHFFFAOYSA-N
XLogP5.22
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
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 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol?
The IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol (CID 59455121) is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol.
What is the SMILES notation for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol?
The canonical SMILES for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol?
The InChIKey is ZBKKREMPYMOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O/c1-28-15-14-25-23(17-28)22-16-21(27)12-13-24(22)29(25)18-26(30,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,30H,14-15,17-18H2,1H3.
What are the key properties of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol?
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol has a molecular weight of 416.95 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1-diphenylethanol is sourced from PubChem (CID 59455121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).