methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate

C13H23NO2 — CID 78967455

IUPACmethyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-16-13(15)7-4-9-14-10-8-11-5-2-3-6-12(11)14/h11-12H,2-10H2,1H3
InChIKeyZEEUEOVDBGXAQY-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds4

About methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate

methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate (PubChem CID 78967455) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
PubChem CID78967455
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-16-13(15)7-4-9-14-10-8-11-5-2-3-6-12(11)14/h11-12H,2-10H2,1H3
InChIKeyZEEUEOVDBGXAQY-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
CID 79548843
methyl 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(methylamino)pentanoate
CID 82752209
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
methyl 4-(4-amino-2-methylpiperidin-1-yl)butanoate
CID 115313229
methyl 4-(2-ethylpyrrolidin-1-yl)butanoate
CID 60973990
methyl 2-[2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]acetate
CID 123254260
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399
methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
CID 102728042

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate?
The IUPAC name of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate (CID 78967455) is methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate?
The canonical SMILES for methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate is COC(=O)CCCN1CCC2CCCCC21.
What is the InChIKey of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate?
The InChIKey is ZEEUEOVDBGXAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-16-13(15)7-4-9-14-10-8-11-5-2-3-6-12(11)14/h11-12H,2-10H2,1H3.
What are the key properties of methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate?
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate is sourced from PubChem (CID 78967455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).