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

C20H23N2O2+ — CID 6919089

IUPAC(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc(C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyYTQGNJREACYOPU-KRWDZBQOSA-O
MW323.42 g/mol
LogP2.59
Rot. Bonds4

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

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 6919089) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID6919089
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc(C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyYTQGNJREACYOPU-KRWDZBQOSA-O
XLogP2.59
TPSA50.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.59
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

(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
(1S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 135054905
2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
CID 141468668
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 1426553
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97496764
(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
(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7639723
(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
3-(3,4-dimethoxyphenyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84582066
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 6919089) is (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc(C[C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc1OC.
What is the InChIKey of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is YTQGNJREACYOPU-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 323.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 6919089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).