methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C21H21N3O6 — CID 3572672

IUPACmethyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])N1
InChIInChI=1S/C21H21N3O6/c1-28-17-9-13(16(24(26)27)10-18(17)29-2)20-19-12(8-15(23-20)21(25)30-3)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3
InChIKeyXAQRFBBEIXTAME-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.87
Rot. Bonds5

About methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 3572672) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID3572672
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])N1
InChIInChI=1S/C21H21N3O6/c1-28-17-9-13(16(24(26)27)10-18(17)29-2)20-19-12(8-15(23-20)21(25)30-3)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3
InChIKeyXAQRFBBEIXTAME-UHFFFAOYSA-N
XLogP2.87
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-bromo-4,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3560611
methyl 1-(4,5-dimethoxy-2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4025572
methyl 1-(2-bromo-4-fluoro-5-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344418
methyl 1-(3-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3312250
methyl 1-(5-chloro-2-methoxy-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4016868
methyl (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 908480
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
methyl 1-(1-benzothiophen-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4275636
methyl (1S,3S)-1-(2,3,4-trifluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074674

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 3572672) is methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])N1.
What is the InChIKey of methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XAQRFBBEIXTAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-17-9-13(16(24(26)27)10-18(17)29-2)20-19-12(8-15(23-20)21(25)30-3)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3.
What are the key properties of methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,5-dimethoxy-2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 3572672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).