(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C15H24N2O3 — CID 163254978

IUPAC(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(C)C(=O)N1C(C(=O)NCC=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H24N2O3/c1-10(2)15(20)17-12-6-4-3-5-11(12)9-13(17)14(19)16-7-8-18/h8,10-13H,3-7,9H2,1-2H3,(H,16,19)/t11-,12-,13?/m0/s1
InChIKeyPFIOYIAKPPZXMH-VYAYZGMFSA-N
MW280.37 g/mol
LogP1.12
Rot. Bonds4

About (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 163254978) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID163254978
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(C)C(=O)N1C(C(=O)NCC=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H24N2O3/c1-10(2)15(20)17-12-6-4-3-5-11(12)9-13(17)14(19)16-7-8-18/h8,10-13H,3-7,9H2,1-2H3,(H,16,19)/t11-,12-,13?/m0/s1
InChIKeyPFIOYIAKPPZXMH-VYAYZGMFSA-N
XLogP1.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbaldehyde
CID 89351604
1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
CID 58649190
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153785
propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69197311
(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152799
2-acetyl-N-(2-oxoethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144871403
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
(2S,3aS,7aS)-1-[(2S)-2-[[(2R)-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59046383

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 163254978) is (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(C)C(=O)N1C(C(=O)NCC=O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is PFIOYIAKPPZXMH-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(2)15(20)17-12-6-4-3-5-11(12)9-13(17)14(19)16-7-8-18/h8,10-13H,3-7,9H2,1-2H3,(H,16,19)/t11-,12-,13?/m0/s1.
What are the key properties of (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(2-methylpropanoyl)-N-(2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 163254978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).