3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid

C15H26N2O3 — CID 82749686

IUPAC3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid
SMILESCCN(C(=O)N1CCC2CCCCC21)C(C)CC(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-16(11(2)10-14(18)19)15(20)17-9-8-12-6-4-5-7-13(12)17/h11-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyRNUUGKBSGLPGFY-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.56
Rot. Bonds4

About 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid

3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid (PubChem CID 82749686) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid
PubChem CID82749686
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid
SMILESCCN(C(=O)N1CCC2CCCCC21)C(C)CC(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-16(11(2)10-14(18)19)15(20)17-9-8-12-6-4-5-7-13(12)17/h11-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyRNUUGKBSGLPGFY-UHFFFAOYSA-N
XLogP2.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(propan-2-yl)amino]acetic acid
CID 82750454
2-cyclopentyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 116655257
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 102727473
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
CID 82750338
3-[(1-acetylpiperidine-4-carbonyl)-ethylamino]butanoic acid
CID 62821049
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
2-[2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl(methyl)amino]acetic acid
CID 65319995
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
3-[(3-carbamoylmorpholine-4-carbonyl)-ethylamino]butanoic acid
CID 83095443

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid (CID 82749686) is 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid is CCN(C(=O)N1CCC2CCCCC21)C(C)CC(=O)O.
What is the InChIKey of 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid?
The InChIKey is RNUUGKBSGLPGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-16(11(2)10-14(18)19)15(20)17-9-8-12-6-4-5-7-13(12)17/h11-13H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid?
3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 82749686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).