methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate

C16H28N2O3 — CID 71920809

IUPACmethyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)N1C(C)CC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-12-11-13-7-3-4-8-14(13)18(12)16(20)17-10-6-5-9-15(19)21-2/h12-14H,3-11H2,1-2H3,(H,17,20)
InChIKeyCOESUFCGRQJJJZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.69
Rot. Bonds5

About methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate

methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate (PubChem CID 71920809) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate
PubChem CID71920809
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namemethyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)N1C(C)CC2CCCCC21
InChIInChI=1S/C16H28N2O3/c1-12-11-13-7-3-4-8-14(13)18(12)16(20)17-10-6-5-9-15(19)21-2/h12-14H,3-11H2,1-2H3,(H,17,20)
InChIKeyCOESUFCGRQJJJZ-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate with MolForge

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Related Compounds

(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 97223688
methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
CID 97023124
(2R,3aS,7aR)-2-methyl-N-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 100900048
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
2-(2-methoxyethylamino)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone;hydrochloride
CID 119784924
methyl 6-(cyclohexanecarbonylamino)hexanoate
CID 43404565
methyl 6-(azepane-1-carbonylamino)hexanoate
CID 113224252
N-(3-methoxypropyl)-2-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetamide
CID 71869588
methyl 6-(bicyclo[4.1.0]heptane-7-carbonylamino)hexanoate
CID 79173602
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
CID 124835824
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
CID 58649190

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate?
The IUPAC name of methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate (CID 71920809) is methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate is COC(=O)CCCCNC(=O)N1C(C)CC2CCCCC21.
What is the InChIKey of methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate?
The InChIKey is COESUFCGRQJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-11-13-7-3-4-8-14(13)18(12)16(20)17-10-6-5-9-15(19)21-2/h12-14H,3-11H2,1-2H3,(H,17,20).
What are the key properties of methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate?
methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate has a molecular weight of 296.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate is sourced from PubChem (CID 71920809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).