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

C19H18N3O4+ — CID 7451859

IUPACmethyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2[N+](=O)[O-])[NH2+]1
InChIInChI=1S/C19H17N3O4/c1-26-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22(24)25/h2-9,15,17,20-21H,10H2,1H3/p+1/t15-,17-/m1/s1
InChIKeyRXSAWZSDIOHOFJ-NVXWUHKLSA-O
MW352.37 g/mol
LogP1.83
Rot. Bonds3

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

methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 7451859) has the molecular formula C19H18N3O4+ and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID7451859
Molecular FormulaC19H18N3O4+
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Namemethyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2[N+](=O)[O-])[NH2+]1
InChIInChI=1S/C19H17N3O4/c1-26-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22(24)25/h2-9,15,17,20-21H,10H2,1H3/p+1/t15-,17-/m1/s1
InChIKeyRXSAWZSDIOHOFJ-NVXWUHKLSA-O
XLogP1.83
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride
CID 18527605
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
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,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935912
methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3572672
(1S,3R)-1-(2,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6962235
1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
CID 4264750
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 7451859) is methyl (1R,3R)-1-(2-nitrophenyl)-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-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-1-(2-nitrophenyl)-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](c2ccccc2[N+](=O)[O-])[NH2+]1.
What is the InChIKey of methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is RXSAWZSDIOHOFJ-NVXWUHKLSA-O. The full InChI is InChI=1S/C19H17N3O4/c1-26-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22(24)25/h2-9,15,17,20-21H,10H2,1H3/p+1/t15-,17-/m1/s1.
What are the key properties of methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 7451859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).