(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C25H24ClN2O2+ — CID 2405587

IUPAC(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc([C@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C25H23ClN2O2/c1-29-21-12-11-15(13-22(21)30-2)24-25-23(17-8-4-6-10-20(17)28-25)18(14-27-24)16-7-3-5-9-19(16)26/h3-13,18,24,27-28H,14H2,1-2H3/p+1/t18-,24+/m0/s1
InChIKeyFUOOGJQRZOPVRP-MHECFPHRSA-O
MW419.93 g/mol
LogP4.64
Rot. Bonds4

About (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 2405587) has the molecular formula C25H24ClN2O2+ and a molecular weight of 419.93 g/mol. Its IUPAC name is (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID2405587
Molecular FormulaC25H24ClN2O2+
Molecular Weight419.93 g/mol
Exact Mass419.15
IUPAC Name(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc([C@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C25H23ClN2O2/c1-29-21-12-11-15(13-22(21)30-2)24-25-23(17-8-4-6-10-20(17)28-25)18(14-27-24)16-7-3-5-9-19(16)26/h3-13,18,24,27-28H,14H2,1-2H3/p+1/t18-,24+/m0/s1
InChIKeyFUOOGJQRZOPVRP-MHECFPHRSA-O
XLogP4.64
TPSA50.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.64
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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Related Compounds

(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2393904
(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2518560
(1R)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 1427165
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
4-(2-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 4835315
(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one
CID 2110993
(1S)-1-[3-[[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6570666
azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 67741976
1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658564
(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione
CID 46933445
(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
CID 2405413
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 2405587) is (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc([C@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c2[nH]c2ccccc32)cc1OC.
What is the InChIKey of (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is FUOOGJQRZOPVRP-MHECFPHRSA-O. The full InChI is InChI=1S/C25H23ClN2O2/c1-29-21-12-11-15(13-22(21)30-2)24-25-23(17-8-4-6-10-20(17)28-25)18(14-27-24)16-7-3-5-9-19(16)26/h3-13,18,24,27-28H,14H2,1-2H3/p+1/t18-,24+/m0/s1.
What are the key properties of (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 419.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 2405587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).