methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate

C21H26N2O4 — CID 146095874

IUPACmethyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H26N2O4/c1-27-19(24)11-6-13-22-20(25)16-8-3-4-9-17(16)21(26)23-14-12-15-7-2-5-10-18(15)23/h2,5-7,10-11,16-17H,3-4,8-9,12-14H2,1H3,(H,22,25)/b11-6+/t16-,17+/m1/s1
InChIKeyHRHRPMSITLVOPY-PLFKGVGGSA-N
MW370.45 g/mol
LogP2.23
Rot. Bonds5

About methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate

methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate (PubChem CID 146095874) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate
PubChem CID146095874
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H26N2O4/c1-27-19(24)11-6-13-22-20(25)16-8-3-4-9-17(16)21(26)23-14-12-15-7-2-5-10-18(15)23/h2,5-7,10-11,16-17H,3-4,8-9,12-14H2,1H3,(H,22,25)/b11-6+/t16-,17+/m1/s1
InChIKeyHRHRPMSITLVOPY-PLFKGVGGSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate 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

2-(2,3-dihydroindole-1-carbonyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 51166570
2-(2,3-dihydroindole-1-carbonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 46613887
methyl 4-[[2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 55347711
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 55981073
2-(2,3-dihydroindole-1-carbonyl)-N-[2-(N-methylanilino)ethyl]cyclohexane-1-carboxamide
CID 55533127
cis-(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-(3,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 30880312
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-ethoxy-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 55577425
2-(2,3-dihydroindole-1-carbonyl)-N-(3-methoxypropyl)cyclopropane-1-carboxamide
CID 109133165
2-(2,3-dihydroindole-1-carbonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]cyclohexane-1-carboxamide
CID 55706236
2-(2,3-dihydroindole-1-carbonyl)-N-(3-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 46421494
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 39761234
4-[[(1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26057672

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate (CID 146095874) is methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21.
What is the InChIKey of methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate?
The InChIKey is HRHRPMSITLVOPY-PLFKGVGGSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-27-19(24)11-6-13-22-20(25)16-8-3-4-9-17(16)21(26)23-14-12-15-7-2-5-10-18(15)23/h2,5-7,10-11,16-17H,3-4,8-9,12-14H2,1H3,(H,22,25)/b11-6+/t16-,17+/m1/s1.
What are the key properties of methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate?
methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate has a molecular weight of 370.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate is sourced from PubChem (CID 146095874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).