1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate

C23H21FN2O5 — CID 66641155

IUPAC1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
SMILESCCOC(=O)C1c2[nH]c3ccccc3c2CC(C(=O)OC)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5/c1-3-31-23(29)20-19-16(15-6-4-5-7-17(15)25-19)12-18(22(28)30-2)26(20)21(27)13-8-10-14(24)11-9-13/h4-11,18,20,25H,3,12H2,1-2H3
InChIKeySEMPWEIZJXMBMW-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.15
Rot. Bonds4

About 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate

1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate (PubChem CID 66641155) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
PubChem CID66641155
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
SMILESCCOC(=O)C1c2[nH]c3ccccc3c2CC(C(=O)OC)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5/c1-3-31-23(29)20-19-16(15-6-4-5-7-17(15)25-19)12-18(22(28)30-2)26(20)21(27)13-8-10-14(24)11-9-13/h4-11,18,20,25H,3,12H2,1-2H3
InChIKeySEMPWEIZJXMBMW-UHFFFAOYSA-N
XLogP3.15
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
CID 66640662
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 162461504
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641031
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate (CID 66641155) is 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate is CCOC(=O)C1c2[nH]c3ccccc3c2CC(C(=O)OC)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate?
The InChIKey is SEMPWEIZJXMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-3-31-23(29)20-19-16(15-6-4-5-7-17(15)25-19)12-18(22(28)30-2)26(20)21(27)13-8-10-14(24)11-9-13/h4-11,18,20,25H,3,12H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate is sourced from PubChem (CID 66641155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).