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

C19H18ClN3O4 — CID 18527605

IUPACmethyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc([N+](=O)[O-])c2)[NH2+]1.[Cl-]
InChIInChI=1S/C19H17N3O4.ClH/c1-26-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(9-11)22(24)25;/h2-9,16-17,20-21H,10H2,1H3;1H
InChIKeyVWLURGIIHXDBKY-UHFFFAOYSA-N
MW387.82 g/mol
LogP-1.17
Rot. Bonds3

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

methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride (PubChem CID 18527605) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride
PubChem CID18527605
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc([N+](=O)[O-])c2)[NH2+]1.[Cl-]
InChIInChI=1S/C19H17N3O4.ClH/c1-26-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(9-11)22(24)25;/h2-9,16-17,20-21H,10H2,1H3;1H
InChIKeyVWLURGIIHXDBKY-UHFFFAOYSA-N
XLogP-1.17
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 5-1.17
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 (1R,3R)-1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7451859
methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3312250
(1S,3R)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935830
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,3S)-1-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7047033
1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 5158794
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019
1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
CID 4264750
(1S,3R)-1-(2,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6962235
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
1-(9-methylcarbazol-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylic acid
CID 5163425
(1R,3S)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7078509

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride?
The IUPAC name of methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride (CID 18527605) is methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride.
What is the SMILES notation for methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride?
The canonical SMILES for methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc([N+](=O)[O-])c2)[NH2+]1.[Cl-].
What is the InChIKey of methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride?
The InChIKey is VWLURGIIHXDBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4.ClH/c1-26-19(23)16-10-14-13-7-2-3-8-15(13)20-18(14)17(21-16)11-5-4-6-12(9-11)22(24)25;/h2-9,16-17,20-21H,10H2,1H3;1H.
What are the key properties of methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride?
methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride has a molecular weight of 387.82 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate chloride is sourced from PubChem (CID 18527605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).