ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate

C22H22FN5O3 — CID 4203156

IUPACethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H22FN5O3/c1-2-31-22(30)21-20(16-9-15(23)6-7-17(16)24-21)25-26-27-10-13-8-14(12-27)18-4-3-5-19(29)28(18)11-13/h3-7,9,13-14,24H,2,8,10-12H2,1H3/b26-25+
InChIKeyCUEZIUZLTXHWTN-OCEACIFDSA-N
MW423.45 g/mol
LogP3.76
Rot. Bonds4

About ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate

ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate (PubChem CID 4203156) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate
PubChem CID4203156
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Nameethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H22FN5O3/c1-2-31-22(30)21-20(16-9-15(23)6-7-17(16)24-21)25-26-27-10-13-8-14(12-27)18-4-3-5-19(29)28(18)11-13/h3-7,9,13-14,24H,2,8,10-12H2,1H3/b26-25+
InChIKeyCUEZIUZLTXHWTN-OCEACIFDSA-N
XLogP3.76
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656
ethyl 3-(pyrrolidin-1-yldiazenyl)-1H-indole-2-carboxylate
CID 915584
11-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3752595
ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 50903929
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
ethyl 3-(thiomorpholin-4-yldiazenyl)-1H-indole-2-carboxylate
CID 914888
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate (CID 4203156) is ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate?
The InChIKey is CUEZIUZLTXHWTN-OCEACIFDSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-2-31-22(30)21-20(16-9-15(23)6-7-17(16)24-21)25-26-27-10-13-8-14(12-27)18-4-3-5-19(29)28(18)11-13/h3-7,9,13-14,24H,2,8,10-12H2,1H3/b26-25+.
What are the key properties of ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate?
ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 4203156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).