methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate

C22H20FN3O2 — CID 123977825

IUPACmethyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(C)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C22H20FN3O2/c1-13-6-8-16(11-18(13)23)26(15-4-3-5-15)21-20(22(27)28-2)17-9-7-14(12-24)10-19(17)25-21/h6-11,15,25H,3-5H2,1-2H3
InChIKeyFZKXBZRNYUDPBD-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.96
Rot. Bonds4

About methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate

methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate (PubChem CID 123977825) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate
PubChem CID123977825
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Namemethyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(N(c2ccc(C)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C22H20FN3O2/c1-13-6-8-16(11-18(13)23)26(15-4-3-5-15)21-20(22(27)28-2)17-9-7-14(12-24)10-19(17)25-21/h6-11,15,25H,3-5H2,1-2H3
InChIKeyFZKXBZRNYUDPBD-UHFFFAOYSA-N
XLogP4.96
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-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

methyl 6-cyano-2-(3-fluoro-4-iodo-N-propan-2-ylanilino)-1H-indole-3-carboxylate
CID 118342648
2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile
CID 126652186
carbon dioxide;2-[N-cyclobutyl-3-fluoro-4-(2-trimethylsilylethynyl)anilino]-3-methyl-1H-indole-6-carbonitrile
CID 160982876
methyl 6-cyano-2-[2-fluoro-4-methoxy-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)anilino]-1H-indole-3-carboxylate
CID 118342584
methyl 6-cyano-2-[4-ethyl-3-[1-(oxan-4-yl)piperidin-4-yl]-N-propan-2-ylanilino]-1H-indole-3-carboxylate
CID 118342481
methyl 6-cyano-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-3-carboxylate;quinoline-8-carbonitrile
CID 118342408
methyl 2-[3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-4-ethyl-N-propan-2-ylanilino]-6-cyano-1H-indole-3-carboxylate
CID 140776501
2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide
CID 159105800
carbon dioxide;3-methyl-2-(2,3,4-trifluoro-N-propan-2-ylanilino)-1H-indole-6-carbonitrile
CID 159512119
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231
methyl 2,6-dimethyl-1H-indole-3-carboxylate
CID 74890490
dimethyl 7-fluoro-6-methyl-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 134913493

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate (CID 123977825) is methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate is COC(=O)c1c(N(c2ccc(C)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12.
What is the InChIKey of methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate?
The InChIKey is FZKXBZRNYUDPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-13-6-8-16(11-18(13)23)26(15-4-3-5-15)21-20(22(27)28-2)17-9-7-14(12-24)10-19(17)25-21/h6-11,15,25H,3-5H2,1-2H3.
What are the key properties of methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate?
methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-(N-cyclobutyl-3-fluoro-4-methylanilino)-1H-indole-3-carboxylate is sourced from PubChem (CID 123977825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).