methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C22H25N2O5+ — CID 7077911

IUPACmethyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(OC)c2OC)[NH2+]1
InChIInChI=1S/C22H24N2O5/c1-26-17-10-9-13(20(27-2)21(17)28-3)18-19-14(11-16(24-18)22(25)29-4)12-7-5-6-8-15(12)23-19/h5-10,16,18,23-24H,11H2,1-4H3/p+1/t16-,18-/m1/s1
InChIKeyNTNSELIRIYLDRI-SJLPKXTDSA-O
MW397.45 g/mol
LogP1.94
Rot. Bonds5

About methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 7077911) has the molecular formula C22H25N2O5+ and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID7077911
Molecular FormulaC22H25N2O5+
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Namemethyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(OC)c2OC)[NH2+]1
InChIInChI=1S/C22H24N2O5/c1-26-17-10-9-13(20(27-2)21(17)28-3)18-19-14(11-16(24-18)22(25)29-4)12-7-5-6-8-15(12)23-19/h5-10,16,18,23-24H,11H2,1-4H3/p+1/t16-,18-/m1/s1
InChIKeyNTNSELIRIYLDRI-SJLPKXTDSA-O
XLogP1.94
TPSA86.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 3308973
methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7451859
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6937468
methyl (1S,3S)-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7047033
(1S,3R)-1-(2,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6962235
methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride
CID 18527605
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 1426553
(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
CID 4264750
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
(1S,3R)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935830

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of 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) is methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC)c(OC)c2OC)[NH2+]1.
What is the InChIKey of methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is NTNSELIRIYLDRI-SJLPKXTDSA-O. The full InChI is InChI=1S/C22H24N2O5/c1-26-17-10-9-13(20(27-2)21(17)28-3)18-19-14(11-16(24-18)22(25)29-4)12-7-5-6-8-15(12)23-19/h5-10,16,18,23-24H,11H2,1-4H3/p+1/t16-,18-/m1/s1.
What are the key properties of methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-(2,3,4-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 7077911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).