2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol

C20H21ClN2O — CID 122192183

IUPAC2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIInChI=1S/C20H21ClN2O/c1-13-12-17-16-4-2-3-5-18(16)22-19(17)20(23(13)10-11-24)14-6-8-15(21)9-7-14/h2-9,13,20,22,24H,10-12H2,1H3/t13-,20-/m1/s1
InChIKeyAMHQHODPRWKKPO-ZUOKHONESA-N
MW340.85 g/mol
LogP4.15
Rot. Bonds3

About 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol

2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol (PubChem CID 122192183) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
PubChem CID122192183
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIInChI=1S/C20H21ClN2O/c1-13-12-17-16-4-2-3-5-18(16)22-19(17)20(23(13)10-11-24)14-6-8-15(21)9-7-14/h2-9,13,20,22,24H,10-12H2,1H3/t13-,20-/m1/s1
InChIKeyAMHQHODPRWKKPO-ZUOKHONESA-N
XLogP4.15
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol?
The IUPAC name of 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol (CID 122192183) is 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol.
What is the SMILES notation for 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol?
The canonical SMILES for 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO.
What is the InChIKey of 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol?
The InChIKey is AMHQHODPRWKKPO-ZUOKHONESA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-13-12-17-16-4-2-3-5-18(16)22-19(17)20(23(13)10-11-24)14-6-8-15(21)9-7-14/h2-9,13,20,22,24H,10-12H2,1H3/t13-,20-/m1/s1.
What are the key properties of 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol?
2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol has a molecular weight of 340.85 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol is sourced from PubChem (CID 122192183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).