(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium

C21H24FN2+ — CID 144579409

IUPAC(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CC[NH2+][C@@H]1C
InChIInChI=1S/C21H23FN2/c1-14-3-8-19-18(13-14)21-15(2)23-11-9-20(21)24(19)12-10-16-4-6-17(22)7-5-16/h3-8,13,15,23H,9-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyFADNEGQZVWPHMC-OAHLLOKOSA-O
MW323.44 g/mol
LogP3.51
Rot. Bonds3

About (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium

(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium (PubChem CID 144579409) has the molecular formula C21H24FN2+ and a molecular weight of 323.44 g/mol. Its IUPAC name is (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
PubChem CID144579409
Molecular FormulaC21H24FN2+
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CC[NH2+][C@@H]1C
InChIInChI=1S/C21H23FN2/c1-14-3-8-19-18(13-14)21-15(2)23-11-9-20(21)24(19)12-10-16-4-6-17(22)7-5-16/h3-8,13,15,23H,9-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyFADNEGQZVWPHMC-OAHLLOKOSA-O
XLogP3.51
TPSA21.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium?
The IUPAC name of (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium (CID 144579409) is (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium.
What is the SMILES notation for (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium?
The canonical SMILES for (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium is Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CC[NH2+][C@@H]1C.
What is the InChIKey of (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium?
The InChIKey is FADNEGQZVWPHMC-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H23FN2/c1-14-3-8-19-18(13-14)21-15(2)23-11-9-20(21)24(19)12-10-16-4-6-17(22)7-5-16/h3-8,13,15,23H,9-12H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium?
(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium has a molecular weight of 323.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 144579409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).