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

C17H30N2O2 — CID 82753519

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(N2CCC3CCCCC32)C1
InChIInChI=1S/C17H30N2O2/c1-2-10-18-17(16(20)21)9-7-14(12-17)19-11-8-13-5-3-4-6-15(13)19/h13-15,18H,2-12H2,1H3,(H,20,21)
InChIKeyPDQABWMWTPKZGL-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.63
Rot. Bonds5

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

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid (PubChem CID 82753519) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
PubChem CID82753519
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(N2CCC3CCCCC32)C1
InChIInChI=1S/C17H30N2O2/c1-2-10-18-17(16(20)21)9-7-14(12-17)19-11-8-13-5-3-4-6-15(13)19/h13-15,18H,2-12H2,1H3,(H,20,21)
InChIKeyPDQABWMWTPKZGL-UHFFFAOYSA-N
XLogP2.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 82751462
3-(4,4-dimethylazepan-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79645417
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79647421
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79646112
3-(2,2-dimethylmorpholin-4-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79655710
3-(3,4-dimethoxypyrrolidin-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 103538142
3-(3-methylmorpholin-4-yl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79636456
3-(1-oxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79642295
[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-aminocyclopentyl]methanol
CID 82751207
3-(4,4-dimethylpiperidin-1-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79651554
3-[cyclopentyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79655611
ethyl 3-(2-methylpyrrolidin-1-yl)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649919

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid (CID 82753519) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCC(N2CCC3CCCCC32)C1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid?
The InChIKey is PDQABWMWTPKZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-2-10-18-17(16(20)21)9-7-14(12-17)19-11-8-13-5-3-4-6-15(13)19/h13-15,18H,2-12H2,1H3,(H,20,21).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid has a molecular weight of 294.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(propylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82753519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).