methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate

C23H27FN2O4 — CID 142080431

IUPACmethyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate
SMILESC/C=C\C=C/C=C/CC(NC(=O)c1c(C)n(C)c2c(OC)cc(F)cc12)C(=O)OC
InChIInChI=1S/C23H27FN2O4/c1-6-7-8-9-10-11-12-18(23(28)30-5)25-22(27)20-15(2)26(3)21-17(20)13-16(24)14-19(21)29-4/h6-11,13-14,18H,12H2,1-5H3,(H,25,27)/b7-6-,9-8-,11-10+
InChIKeyCDFTUPJNJQJGCP-ZUHOWUEJSA-N
MW414.48 g/mol
LogP3.98
Rot. Bonds8

About methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate

methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate (PubChem CID 142080431) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate
PubChem CID142080431
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Namemethyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate
SMILESC/C=C\C=C/C=C/CC(NC(=O)c1c(C)n(C)c2c(OC)cc(F)cc12)C(=O)OC
InChIInChI=1S/C23H27FN2O4/c1-6-7-8-9-10-11-12-18(23(28)30-5)25-22(27)20-15(2)26(3)21-17(20)13-16(24)14-19(21)29-4/h6-11,13-14,18H,12H2,1-5H3,(H,25,27)/b7-6-,9-8-,11-10+
InChIKeyCDFTUPJNJQJGCP-ZUHOWUEJSA-N
XLogP3.98
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-5-fluoro-7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carboxamide
CID 10111044
methyl (4E,6E)-2-[(2-methoxy-2-oxoethyl)amino]octa-4,6-dienoate
CID 101353824
methyl 2-[[7-methoxy-2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carbonyl]amino]-3-phenylpropanoate
CID 18765471
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoate
CID 115659766
5-fluoro-7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide
CID 101196301
(2S)-2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 91381150
methyl 2-[[7-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indole-3-carbonyl]amino]-3-(1,3-thiazol-4-yl)propanoate
CID 20604575
methyl 3-(4-fluorophenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 75389342
dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
CID 59187940
methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828

Frequently Asked Questions

What is the IUPAC name of methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate?
The IUPAC name of methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate (CID 142080431) is methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate.
What is the SMILES notation for methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate?
The canonical SMILES for methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate is C/C=C\C=C/C=C/CC(NC(=O)c1c(C)n(C)c2c(OC)cc(F)cc12)C(=O)OC.
What is the InChIKey of methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate?
The InChIKey is CDFTUPJNJQJGCP-ZUHOWUEJSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-6-7-8-9-10-11-12-18(23(28)30-5)25-22(27)20-15(2)26(3)21-17(20)13-16(24)14-19(21)29-4/h6-11,13-14,18H,12H2,1-5H3,(H,25,27)/b7-6-,9-8-,11-10+.
What are the key properties of methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate?
methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate has a molecular weight of 414.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6Z,8Z)-2-[(5-fluoro-7-methoxy-1,2-dimethylindole-3-carbonyl)amino]deca-4,6,8-trienoate is sourced from PubChem (CID 142080431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).