methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate

C21H23N2O4+ — CID 1426553

IUPACmethyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
SMILESCOC(=O)c1c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)ccc(OC)c1OC
InChIInChI=1S/C21H22N2O4/c1-25-16-9-8-14(17(20(16)26-2)21(24)27-3)18-19-13(10-11-22-18)12-6-4-5-7-15(12)23-19/h4-9,18,22-23H,10-11H2,1-3H3/p+1/t18-/m0/s1
InChIKeyREDNPXCPWFQVLT-SFHVURJKSA-O
MW367.43 g/mol
LogP2.18
Rot. Bonds4

About methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate

methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate (PubChem CID 1426553) has the molecular formula C21H23N2O4+ and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
PubChem CID1426553
Molecular FormulaC21H23N2O4+
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Namemethyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
SMILESCOC(=O)c1c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)ccc(OC)c1OC
InChIInChI=1S/C21H22N2O4/c1-25-16-9-8-14(17(20(16)26-2)21(24)27-3)18-19-13(10-11-22-18)12-6-4-5-7-15(12)23-19/h4-9,18,22-23H,10-11H2,1-3H3/p+1/t18-/m0/s1
InChIKeyREDNPXCPWFQVLT-SFHVURJKSA-O
XLogP2.18
TPSA77.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7077911
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
4,7-dimethoxy-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indole-2-carboxamide
CID 121239141
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
methyl 1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 3308973
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
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

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
The IUPAC name of methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate (CID 1426553) is methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate.
What is the SMILES notation for methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
The canonical SMILES for methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate is COC(=O)c1c([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)ccc(OC)c1OC.
What is the InChIKey of methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
The InChIKey is REDNPXCPWFQVLT-SFHVURJKSA-O. The full InChI is InChI=1S/C21H22N2O4/c1-25-16-9-8-14(17(20(16)26-2)21(24)27-3)18-19-13(10-11-22-18)12-6-4-5-7-15(12)23-19/h4-9,18,22-23H,10-11H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate has a molecular weight of 367.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate is sourced from PubChem (CID 1426553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).