2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid

C14H24N2O4 — CID 79270937

IUPAC2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2O4/c1-20-7-6-16(9-13(17)18)14(19)12-8-10-4-2-3-5-11(10)15-12/h10-12,15H,2-9H2,1H3,(H,17,18)
InChIKeyTYISNPJOKYTCAX-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.47
Rot. Bonds6

About 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid

2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid (PubChem CID 79270937) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid
PubChem CID79270937
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2O4/c1-20-7-6-16(9-13(17)18)14(19)12-8-10-4-2-3-5-11(10)15-12/h10-12,15H,2-9H2,1H3,(H,17,18)
InChIKeyTYISNPJOKYTCAX-UHFFFAOYSA-N
XLogP0.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid with MolForge

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Related Compounds

N-(2-methoxyethyl)-N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60980755
N-ethyl-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 54949278
N-(2-methoxyethyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280509
N-(2-methoxyethyl)-N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 82949267
N,N-dipropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262416
N,N-dibutyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43125964
2-[2-methoxyethyl-[(2R)-pyrrolidine-2-carbonyl]amino]acetic acid
CID 103869714
N-ethyl-N-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280649
N-(2-amino-2-oxoethyl)-N-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60947996
2-[7-azabicyclo[2.2.1]heptane-2-carbonyl(2-methoxyethyl)amino]acetic acid
CID 79272229
N-cyclopropyl-N-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579594
N-(2-hydroxy-3-methoxypropyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 54999254

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid (CID 79270937) is 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)C1CC2CCCCC2N1.
What is the InChIKey of 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid?
The InChIKey is TYISNPJOKYTCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-20-7-6-16(9-13(17)18)14(19)12-8-10-4-2-3-5-11(10)15-12/h10-12,15H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid?
2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid has a molecular weight of 284.36 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 79270937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).