ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

C28H26FN3O4 — CID 92745532

IUPACethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O4/c1-3-36-27(33)21-6-4-5-7-23(21)31-28(34)32-15-14-20-22-16-19(35-2)12-13-24(22)30-25(20)26(32)17-8-10-18(29)11-9-17/h4-13,16,26,30H,3,14-15H2,1-2H3,(H,31,34)/t26-/m1/s1
InChIKeyNPNIGOHWHUADRG-AREMUKBSSA-N
MW487.53 g/mol
LogP5.67
Rot. Bonds5

About ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 92745532) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
PubChem CID92745532
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Nameethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O4/c1-3-36-27(33)21-6-4-5-7-23(21)31-28(34)32-15-14-20-22-16-19(35-2)12-13-24(22)30-25(20)26(32)17-8-10-18(29)11-9-17/h4-13,16,26,30H,3,14-15H2,1-2H3,(H,31,34)/t26-/m1/s1
InChIKeyNPNIGOHWHUADRG-AREMUKBSSA-N
XLogP5.67
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745545
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
methyl 2-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 50759073
N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759052
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
N-(2-bromophenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920996
ethyl 3-[[(1S)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 92745571
N-(3-fluorophenyl)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50744377
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920810
6-methoxy-N-(3-methoxyphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759130
N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 92745532) is ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The InChIKey is NPNIGOHWHUADRG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-3-36-27(33)21-6-4-5-7-23(21)31-28(34)32-15-14-20-22-16-19(35-2)12-13-24(22)30-25(20)26(32)17-8-10-18(29)11-9-17/h4-13,16,26,30H,3,14-15H2,1-2H3,(H,31,34)/t26-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 487.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92745532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).