4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid

C17H32N2O2 — CID 82752804

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)N1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C17H32N2O2/c1-4-10-18-17(3,16(20)21)12-13(2)19-11-9-14-7-5-6-8-15(14)19/h13-15,18H,4-12H2,1-3H3,(H,20,21)
InChIKeyIULTZCINRYZBGT-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.87
Rot. Bonds7

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

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 82752804) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid
PubChem CID82752804
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)N1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C17H32N2O2/c1-4-10-18-17(3,16(20)21)12-13(2)19-11-9-14-7-5-6-8-15(14)19/h13-15,18H,4-12H2,1-3H3,(H,20,21)
InChIKeyIULTZCINRYZBGT-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid with MolForge

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 64726316
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide
CID 102727993
4-[1-cyclopropylethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64711737
4-[4-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanoic acid
CID 64703620
2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid
CID 64710652
4-(2-ethylpiperidin-1-yl)-2-methyl-2-(propylamino)pentanamide
CID 64727643
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate
CID 65324725
(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130978480
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64711245
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(cyclopropylamino)-2-methylpentanamide
CID 65324875
4-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)pentanamide
CID 104691662
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 82749943

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid (CID 82752804) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)N1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is IULTZCINRYZBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-10-18-17(3,16(20)21)12-13(2)19-11-9-14-7-5-6-8-15(14)19/h13-15,18H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 296.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 82752804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).