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

C20H21ClN2O — CID 90680895

IUPAC2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccccc2)C1
InChIInChI=1S/C20H21ClN2O/c1-22-10-9-19-17(12-22)16-11-15(21)7-8-18(16)23(19)13-20(24)14-5-3-2-4-6-14/h2-8,11,20,24H,9-10,12-13H2,1H3
InChIKeyVFQPIPKLBMSSPS-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.02
Rot. Bonds3

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

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol (PubChem CID 90680895) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol.

Molecular Properties

Compound Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol
PubChem CID90680895
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol
SMILESCN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccccc2)C1
InChIInChI=1S/C20H21ClN2O/c1-22-10-9-19-17(12-22)16-11-15(21)7-8-18(16)23(19)13-20(24)14-5-3-2-4-6-14/h2-8,11,20,24H,9-10,12-13H2,1H3
InChIKeyVFQPIPKLBMSSPS-UHFFFAOYSA-N
XLogP4.02
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.02
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-phenylethanol?
The IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol (CID 90680895) is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol.
What is the SMILES notation for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol?
The canonical SMILES for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccccc2)C1.
What is the InChIKey of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol?
The InChIKey is VFQPIPKLBMSSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-22-10-9-19-17(12-22)16-11-15(21)7-8-18(16)23(19)13-20(24)14-5-3-2-4-6-14/h2-8,11,20,24H,9-10,12-13H2,1H3.
What are the key properties of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol?
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenylethanol has a molecular weight of 340.85 g/mol, XLogP of 4.02, 3 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-phenylethanol is sourced from PubChem (CID 90680895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).